(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one

C260H548N36O21 — CID 159490580

IUPAC(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)CCC(=O)N1CCN(CCOC(C)(C)C)CC1.CC(C)(C)CCN1CCCN(CCNC(C)(C)C)CC1.CC(C)(C)CCN1CCN(CCNC(C)(C)C)CC1.CC(C)(C)NC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCN1CCCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCC(=O)N1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1CCCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1CCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1C[C@@H]2C[C@H]1CN2CCOC(C)(C)C.CC(C)(C)OCCN1C[C@H]2C[C@@H]1CN2CCOC(C)(C)C.CC1CN(C(C)(C)C)C(C)CN1CCOC(C)(C)C
InChIInChI=1S/C17H37N3O.C17H37N3.C17H34N2O3.3C17H34N2O2.C17H36N2O2.C17H36N2O.C16H35N3O.C16H35N3.C16H34N2O2.2C16H34N2O.2C15H32N2O.C14H30N2O/c1-16(2,3)18-8-11-19-9-7-10-20(13-12-19)14-15-21-17(4,5)6;1-16(2,3)8-12-19-10-7-11-20(15-14-19)13-9-18-17(4,5)6;1-16(2,3)21-13-7-15(20)19-10-8-18(9-11-19)12-14-22-17(4,5)6;2*1-16(2,3)20-9-7-18-12-15-11-14(18)13-19(15)8-10-21-17(4,5)6;1-16(2,3)8-7-15(20)19-11-9-18(10-12-19)13-14-21-17(4,5)6;1-16(2,3)20-14-12-18-8-7-9-19(11-10-18)13-15-21-17(4,5)6;1-16(2,3)18-10-7-15-8-11-19(12-9-15)13-14-20-17(4,5)6;1-15(2,3)17-7-8-18-9-11-19(12-10-18)13-14-20-16(4,5)6;1-15(2,3)7-9-18-11-13-19(14-12-18)10-8-17-16(4,5)6;1-15(2,3)19-13-11-17-7-9-18(10-8-17)12-14-20-16(4,5)6;1-13-12-18(15(3,4)5)14(2)11-17(13)9-10-19-16(6,7)8;1-15(2,3)17-13-14-7-9-18(10-8-14)11-12-19-16(4,5)6;1-14(2,3)16-13-7-9-17(10-8-13)11-12-18-15(4,5)6;1-14(2,3)17-9-7-8-16(10-11-17)12-13-18-15(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6/h18H,7-15H2,1-6H3;18H,7-15H2,1-6H3;7-14H2,1-6H3;2*14-15H,7-13H2,1-6H3;7-14H2,1-6H3;7-15H2,1-6H3;15,18H,7-14H2,1-6H3;17H,7-14H2,1-6H3;17H,7-14H2,1-6H3;7-14H2,1-6H3;13-14H,9-12H2,1-8H3;14,17H,7-13H2,1-6H3;13,16H,7-12H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3/t;;;2*14-,15-;;;;;;;;;;;/m...10.........../s1
InChIKeyLYDGIDRKNGWFCW-ULGOGAKRSA-N
MW4515.48 g/mol
LogP40.45
Rot. Bonds81

About (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one

(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 159490580) has the molecular formula C260H548N36O21 and a molecular weight of 4515.48 g/mol. Its IUPAC name is (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one
PubChem CID159490580
Molecular FormulaC260H548N36O21
Molecular Weight4515.48 g/mol
Exact Mass4512.29
IUPAC Name(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)CCC(=O)N1CCN(CCOC(C)(C)C)CC1.CC(C)(C)CCN1CCCN(CCNC(C)(C)C)CC1.CC(C)(C)CCN1CCN(CCNC(C)(C)C)CC1.CC(C)(C)NC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCN1CCCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCC(=O)N1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1CCCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1CCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1C[C@@H]2C[C@H]1CN2CCOC(C)(C)C.CC(C)(C)OCCN1C[C@H]2C[C@@H]1CN2CCOC(C)(C)C.CC1CN(C(C)(C)C)C(C)CN1CCOC(C)(C)C
InChIInChI=1S/C17H37N3O.C17H37N3.C17H34N2O3.3C17H34N2O2.C17H36N2O2.C17H36N2O.C16H35N3O.C16H35N3.C16H34N2O2.2C16H34N2O.2C15H32N2O.C14H30N2O/c1-16(2,3)18-8-11-19-9-7-10-20(13-12-19)14-15-21-17(4,5)6;1-16(2,3)8-12-19-10-7-11-20(15-14-19)13-9-18-17(4,5)6;1-16(2,3)21-13-7-15(20)19-10-8-18(9-11-19)12-14-22-17(4,5)6;2*1-16(2,3)20-9-7-18-12-15-11-14(18)13-19(15)8-10-21-17(4,5)6;1-16(2,3)8-7-15(20)19-11-9-18(10-12-19)13-14-21-17(4,5)6;1-16(2,3)20-14-12-18-8-7-9-19(11-10-18)13-15-21-17(4,5)6;1-16(2,3)18-10-7-15-8-11-19(12-9-15)13-14-20-17(4,5)6;1-15(2,3)17-7-8-18-9-11-19(12-10-18)13-14-20-16(4,5)6;1-15(2,3)7-9-18-11-13-19(14-12-18)10-8-17-16(4,5)6;1-15(2,3)19-13-11-17-7-9-18(10-8-17)12-14-20-16(4,5)6;1-13-12-18(15(3,4)5)14(2)11-17(13)9-10-19-16(6,7)8;1-15(2,3)17-13-14-7-9-18(10-8-14)11-12-19-16(4,5)6;1-14(2,3)16-13-7-9-17(10-8-13)11-12-18-15(4,5)6;1-14(2,3)17-9-7-8-16(10-11-17)12-13-18-15(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6/h18H,7-15H2,1-6H3;18H,7-15H2,1-6H3;7-14H2,1-6H3;2*14-15H,7-13H2,1-6H3;7-14H2,1-6H3;7-15H2,1-6H3;15,18H,7-14H2,1-6H3;17H,7-14H2,1-6H3;17H,7-14H2,1-6H3;7-14H2,1-6H3;13-14H,9-12H2,1-8H3;14,17H,7-13H2,1-6H3;13,16H,7-12H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3/t;;;2*14-,15-;;;;;;;;;;;/m...10.........../s1
InChIKeyLYDGIDRKNGWFCW-ULGOGAKRSA-N
XLogP40.45
TPSA387.68 Ų
H-Bond Donors7
H-Bond Acceptors55
Rotatable Bonds81
Heavy Atoms317
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004515.48
LogP ≤ 540.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1055

Analyze (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one with MolForge

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What is the IUPAC name of (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one (CID 159490580) is (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one is CC(C)(C)CCC(=O)N1CCN(CCOC(C)(C)C)CC1.CC(C)(C)CCN1CCCN(CCNC(C)(C)C)CC1.CC(C)(C)CCN1CCN(CCNC(C)(C)C)CC1.CC(C)(C)NC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCC1CCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCN1CCCN(CCOC(C)(C)C)CC1.CC(C)(C)NCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCC(=O)N1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1CCCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1CCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCN1C[C@@H]2C[C@H]1CN2CCOC(C)(C)C.CC(C)(C)OCCN1C[C@H]2C[C@@H]1CN2CCOC(C)(C)C.CC1CN(C(C)(C)C)C(C)CN1CCOC(C)(C)C.
What is the InChIKey of (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is LYDGIDRKNGWFCW-ULGOGAKRSA-N. The full InChI is InChI=1S/C17H37N3O.C17H37N3.C17H34N2O3.3C17H34N2O2.C17H36N2O2.C17H36N2O.C16H35N3O.C16H35N3.C16H34N2O2.2C16H34N2O.2C15H32N2O.C14H30N2O/c1-16(2,3)18-8-11-19-9-7-10-20(13-12-19)14-15-21-17(4,5)6;1-16(2,3)8-12-19-10-7-11-20(15-14-19)13-9-18-17(4,5)6;1-16(2,3)21-13-7-15(20)19-10-8-18(9-11-19)12-14-22-17(4,5)6;2*1-16(2,3)20-9-7-18-12-15-11-14(18)13-19(15)8-10-21-17(4,5)6;1-16(2,3)8-7-15(20)19-11-9-18(10-12-19)13-14-21-17(4,5)6;1-16(2,3)20-14-12-18-8-7-9-19(11-10-18)13-15-21-17(4,5)6;1-16(2,3)18-10-7-15-8-11-19(12-9-15)13-14-20-17(4,5)6;1-15(2,3)17-7-8-18-9-11-19(12-10-18)13-14-20-16(4,5)6;1-15(2,3)7-9-18-11-13-19(14-12-18)10-8-17-16(4,5)6;1-15(2,3)19-13-11-17-7-9-18(10-8-17)12-14-20-16(4,5)6;1-13-12-18(15(3,4)5)14(2)11-17(13)9-10-19-16(6,7)8;1-15(2,3)17-13-14-7-9-18(10-8-14)11-12-19-16(4,5)6;1-14(2,3)16-13-7-9-17(10-8-13)11-12-18-15(4,5)6;1-14(2,3)17-9-7-8-16(10-11-17)12-13-18-15(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6/h18H,7-15H2,1-6H3;18H,7-15H2,1-6H3;7-14H2,1-6H3;2*14-15H,7-13H2,1-6H3;7-14H2,1-6H3;7-15H2,1-6H3;15,18H,7-14H2,1-6H3;17H,7-14H2,1-6H3;17H,7-14H2,1-6H3;7-14H2,1-6H3;13-14H,9-12H2,1-8H3;14,17H,7-13H2,1-6H3;13,16H,7-12H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3/t;;;2*14-,15-;;;;;;;;;;;/m...10.........../s1.
What are the key properties of (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one?
(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 4515.48 g/mol, XLogP of 40.45, 81 rotatable bonds, 7 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1,4-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;N-tert-butyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-amine;N-[2-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropan-2-amine;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;4,4-dimethyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pentan-1-one;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethyl]propan-2-amine;2-methyl-N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]propan-2-amine;2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]propan-2-amine;3-[(2-methylpropan-2-yl)oxy]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 159490580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).