1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol

C205H298ClF4N15O18S — CID 159774401

IUPAC1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol
SMILESCC(=O)Cc1ccc(C(C)C)cc1.CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc(C(C)(C)O)nc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(N2CCN(CC(F)F)CC2)cc1.CC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1cccc(C(=O)N2CCCC2)c1.CC(C)c1cccc(C(=O)N2CCN(C)CC2)c1.CCC(=O)N1CCN(c2ccc(C(C)C)cc2OC)CC1.CCCN1CCN(c2ccc(C(C)C)cc2)CC1C.CCOC(=O)c1cccc(C(C)C)c1.COC(C)(C)c1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(N2CCOCC2)ccc1C(C)C.COc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H26N2O2.C17H28N2.C15H22F2N2.C15H24N2O3S.C15H22N2O.C14H21NO2.C14H19NO.C13H20O.C12H16O2.C12H16O.C11H14F2O.C11H15NO.C11H17NO.C11H16O.C9H11Cl.C8H11NO/c1-5-17(20)19-10-8-18(9-11-19)15-7-6-14(13(2)3)12-16(15)21-4;1-5-10-18-11-12-19(13-15(18)4)17-8-6-16(7-9-17)14(2)3;1-12(2)13-3-5-14(6-4-13)19-9-7-18(8-10-19)11-15(16)17;1-12(2)13-5-6-14(15(11-13)20-3)16-7-9-17(10-8-16)21(4,18)19;1-12(2)13-5-4-6-14(11-13)15(18)17-9-7-16(3)8-10-17;1-11(2)13-5-4-12(10-14(13)16-3)15-6-8-17-9-7-15;1-11(2)12-6-5-7-13(10-12)14(16)15-8-3-4-9-15;1-10(2)11-6-8-12(9-7-11)13(3,4)14-5;1-4-14-12(13)11-7-5-6-10(8-11)9(2)3;1-9(2)12-6-4-11(5-7-12)8-10(3)13;1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-5-6-10(12-7-9)11(3,4)13;1-8(2)11-6-5-10(12-4)7-9(11)3;1-7(2)8-3-5-9(10)6-4-8;1-6(2)7-3-4-8(10)9-5-7/h6-7,12-13H,5,8-11H2,1-4H3;6-9,14-15H,5,10-13H2,1-4H3;3-6,12,15H,7-11H2,1-2H3;5-6,11-12H,7-10H2,1-4H3;4-6,11-12H,7-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;5-7,10-11H,3-4,8-9H2,1-2H3;6-10H,1-5H3;5-9H,4H2,1-3H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-4,7-8,12H,5-6H2,1-2H3;5-8,13H,1-4H3;5-8H,1-4H3;3-7H,1-2H3;3-6H,1-2H3,(H,9,10)
InChIKeyNGNSROJFVOOFIQ-UHFFFAOYSA-N
MW3404.24 g/mol
LogP46.16
Rot. Bonds42

About 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol

1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol (PubChem CID 159774401) has the molecular formula C205H298ClF4N15O18S and a molecular weight of 3404.24 g/mol. Its IUPAC name is 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol
PubChem CID159774401
Molecular FormulaC205H298ClF4N15O18S
Molecular Weight3404.24 g/mol
Exact Mass3401.22
IUPAC Name1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol
SMILESCC(=O)Cc1ccc(C(C)C)cc1.CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc(C(C)(C)O)nc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(N2CCN(CC(F)F)CC2)cc1.CC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1cccc(C(=O)N2CCCC2)c1.CC(C)c1cccc(C(=O)N2CCN(C)CC2)c1.CCC(=O)N1CCN(c2ccc(C(C)C)cc2OC)CC1.CCCN1CCN(c2ccc(C(C)C)cc2)CC1C.CCOC(=O)c1cccc(C(C)C)c1.COC(C)(C)c1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(N2CCOCC2)ccc1C(C)C.COc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H26N2O2.C17H28N2.C15H22F2N2.C15H24N2O3S.C15H22N2O.C14H21NO2.C14H19NO.C13H20O.C12H16O2.C12H16O.C11H14F2O.C11H15NO.C11H17NO.C11H16O.C9H11Cl.C8H11NO/c1-5-17(20)19-10-8-18(9-11-19)15-7-6-14(13(2)3)12-16(15)21-4;1-5-10-18-11-12-19(13-15(18)4)17-8-6-16(7-9-17)14(2)3;1-12(2)13-3-5-14(6-4-13)19-9-7-18(8-10-19)11-15(16)17;1-12(2)13-5-6-14(15(11-13)20-3)16-7-9-17(10-8-16)21(4,18)19;1-12(2)13-5-4-6-14(11-13)15(18)17-9-7-16(3)8-10-17;1-11(2)13-5-4-12(10-14(13)16-3)15-6-8-17-9-7-15;1-11(2)12-6-5-7-13(10-12)14(16)15-8-3-4-9-15;1-10(2)11-6-8-12(9-7-11)13(3,4)14-5;1-4-14-12(13)11-7-5-6-10(8-11)9(2)3;1-9(2)12-6-4-11(5-7-12)8-10(3)13;1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-5-6-10(12-7-9)11(3,4)13;1-8(2)11-6-5-10(12-4)7-9(11)3;1-7(2)8-3-5-9(10)6-4-8;1-6(2)7-3-4-8(10)9-5-7/h6-7,12-13H,5,8-11H2,1-4H3;6-9,14-15H,5,10-13H2,1-4H3;3-6,12,15H,7-11H2,1-2H3;5-6,11-12H,7-10H2,1-4H3;4-6,11-12H,7-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;5-7,10-11H,3-4,8-9H2,1-2H3;6-10H,1-5H3;5-9H,4H2,1-3H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-4,7-8,12H,5-6H2,1-2H3;5-8,13H,1-4H3;5-8H,1-4H3;3-7H,1-2H3;3-6H,1-2H3,(H,9,10)
InChIKeyNGNSROJFVOOFIQ-UHFFFAOYSA-N
XLogP46.16
TPSA319.45 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds42
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003404.24
LogP ≤ 546.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-chloro-4-propan-2-ylbenzene;1-cyclobutyl-4-(2-methoxy-4-propan-2-ylphenyl)piperazine;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;3-propan-2-ylbenzamide;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;4-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidine;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 158388610
1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperidine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;4-(4-methoxy-5-propan-2-yl-2-pyridinyl)morpholine;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol
CID 158664106
2-tert-butyl-5-propan-2-ylpyridine;1-chloro-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;1-(2-fluoroethyl)-2-methyl-4-(4-propan-2-ylphenyl)piperazine;2-hydroxy-1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]ethanone;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;2-(4-propan-2-ylphenyl)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 160017045
1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperidine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol
CID 160465759

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol?
The IUPAC name of 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol (CID 159774401) is 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol.
What is the SMILES notation for 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol?
The canonical SMILES for 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol is CC(=O)Cc1ccc(C(C)C)cc1.CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc(C(C)(C)O)nc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(N2CCN(CC(F)F)CC2)cc1.CC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1cccc(C(=O)N2CCCC2)c1.CC(C)c1cccc(C(=O)N2CCN(C)CC2)c1.CCC(=O)N1CCN(c2ccc(C(C)C)cc2OC)CC1.CCCN1CCN(c2ccc(C(C)C)cc2)CC1C.CCOC(=O)c1cccc(C(C)C)c1.COC(C)(C)c1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1N1CCN(S(C)(=O)=O)CC1.COc1cc(N2CCOCC2)ccc1C(C)C.COc1ccc(C(C)C)c(C)c1.
What is the InChIKey of 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol?
The InChIKey is NGNSROJFVOOFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.C17H28N2.C15H22F2N2.C15H24N2O3S.C15H22N2O.C14H21NO2.C14H19NO.C13H20O.C12H16O2.C12H16O.C11H14F2O.C11H15NO.C11H17NO.C11H16O.C9H11Cl.C8H11NO/c1-5-17(20)19-10-8-18(9-11-19)15-7-6-14(13(2)3)12-16(15)21-4;1-5-10-18-11-12-19(13-15(18)4)17-8-6-16(7-9-17)14(2)3;1-12(2)13-3-5-14(6-4-13)19-9-7-18(8-10-19)11-15(16)17;1-12(2)13-5-6-14(15(11-13)20-3)16-7-9-17(10-8-16)21(4,18)19;1-12(2)13-5-4-6-14(11-13)15(18)17-9-7-16(3)8-10-17;1-11(2)13-5-4-12(10-14(13)16-3)15-6-8-17-9-7-15;1-11(2)12-6-5-7-13(10-12)14(16)15-8-3-4-9-15;1-10(2)11-6-8-12(9-7-11)13(3,4)14-5;1-4-14-12(13)11-7-5-6-10(8-11)9(2)3;1-9(2)12-6-4-11(5-7-12)8-10(3)13;1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-5-6-10(12-7-9)11(3,4)13;1-8(2)11-6-5-10(12-4)7-9(11)3;1-7(2)8-3-5-9(10)6-4-8;1-6(2)7-3-4-8(10)9-5-7/h6-7,12-13H,5,8-11H2,1-4H3;6-9,14-15H,5,10-13H2,1-4H3;3-6,12,15H,7-11H2,1-2H3;5-6,11-12H,7-10H2,1-4H3;4-6,11-12H,7-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;5-7,10-11H,3-4,8-9H2,1-2H3;6-10H,1-5H3;5-9H,4H2,1-3H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-4,7-8,12H,5-6H2,1-2H3;5-8,13H,1-4H3;5-8H,1-4H3;3-7H,1-2H3;3-6H,1-2H3,(H,9,10).
What are the key properties of 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol?
1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol has a molecular weight of 3404.24 g/mol, XLogP of 46.16, 42 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-(4-propan-2-ylphenyl)propan-2-one;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol is sourced from PubChem (CID 159774401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).