1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide

C172H255Cl2F15N16O8S — CID 158808618

IUPAC1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
SMILESCC(C)(C)c1ccc(CN2CCN(CCF)CC2)c(C(F)(F)F)c1.CC(C)(C)c1ccc(CN2CCOCC2)c(Cl)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCC2)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)N1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.CC(C)Oc1c(F)cccc1C(C)(C)C.CC(C)c1ccccc1C(=O)NCCO.CC1CN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CCN1.CCN1CCCC1CNC(=O)c1ccc(C(C)(C)C)cc1.CN1CCCN(Cc2ccc(C(C)(C)C)cc2Cl)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N2.C18H26F4N2.C18H28N2O.C17H27ClN2.2C17H25F3N2.C15H22ClNO.C15H20FNO.C13H19FO.C12H17NO2.C11H17NO2S/c1-14(2)24-10-8-23(9-11-24)13-15-6-7-16(18(3,4)5)12-17(15)19(20,21)22;1-17(2,3)15-5-4-14(16(12-15)18(20,21)22)13-24-10-8-23(7-6-19)9-11-24;1-5-20-12-6-7-16(20)13-19-17(21)14-8-10-15(11-9-14)18(2,3)4;1-17(2,3)15-7-6-14(16(18)12-15)13-20-9-5-8-19(4)10-11-20;1-16(2,3)14-6-5-13(15(11-14)17(18,19)20)12-22-9-7-21(4)8-10-22;1-12-10-22(8-7-21-12)11-13-5-6-14(16(2,3)4)9-15(13)17(18,19)20;1-15(2,3)13-5-4-12(14(16)10-13)11-17-6-8-18-9-7-17;1-15(2,3)11-6-7-13(16)12(10-11)14(18)17-8-4-5-9-17;1-9(2)15-12-10(13(3,4)5)7-6-8-11(12)14;1-9(2)10-5-3-4-6-11(10)12(15)13-7-8-14;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14/h6-7,12,14H,8-11,13H2,1-5H3;4-5,12H,6-11,13H2,1-3H3;8-11,16H,5-7,12-13H2,1-4H3,(H,19,21);6-7,12H,5,8-11,13H2,1-4H3;5-6,11H,7-10,12H2,1-4H3;5-6,9,12,21H,7-8,10-11H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;6-9H,1-5H3;3-6,9,14H,7-8H2,1-2H3,(H,13,15);5-8,12H,1-4H3
InChIKeyIUJWWJRFSNISSD-UHFFFAOYSA-N
MW3062.98 g/mol
LogP37.77
Rot. Bonds28

About 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide

1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide (PubChem CID 158808618) has the molecular formula C172H255Cl2F15N16O8S and a molecular weight of 3062.98 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide.

Molecular Properties

Compound Name1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
PubChem CID158808618
Molecular FormulaC172H255Cl2F15N16O8S
Molecular Weight3062.98 g/mol
Exact Mass3059.89
IUPAC Name1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
SMILESCC(C)(C)c1ccc(CN2CCN(CCF)CC2)c(C(F)(F)F)c1.CC(C)(C)c1ccc(CN2CCOCC2)c(Cl)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCC2)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)N1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.CC(C)Oc1c(F)cccc1C(C)(C)C.CC(C)c1ccccc1C(=O)NCCO.CC1CN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CCN1.CCN1CCCC1CNC(=O)c1ccc(C(C)(C)C)cc1.CN1CCCN(Cc2ccc(C(C)(C)C)cc2Cl)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N2.C18H26F4N2.C18H28N2O.C17H27ClN2.2C17H25F3N2.C15H22ClNO.C15H20FNO.C13H19FO.C12H17NO2.C11H17NO2S/c1-14(2)24-10-8-23(9-11-24)13-15-6-7-16(18(3,4)5)12-17(15)19(20,21)22;1-17(2,3)15-5-4-14(16(12-15)18(20,21)22)13-24-10-8-23(7-6-19)9-11-24;1-5-20-12-6-7-16(20)13-19-17(21)14-8-10-15(11-9-14)18(2,3)4;1-17(2,3)15-7-6-14(16(18)12-15)13-20-9-5-8-19(4)10-11-20;1-16(2,3)14-6-5-13(15(11-14)17(18,19)20)12-22-9-7-21(4)8-10-22;1-12-10-22(8-7-21-12)11-13-5-6-14(16(2,3)4)9-15(13)17(18,19)20;1-15(2,3)13-5-4-12(14(16)10-13)11-17-6-8-18-9-7-17;1-15(2,3)11-6-7-13(16)12(10-11)14(18)17-8-4-5-9-17;1-9(2)15-12-10(13(3,4)5)7-6-8-11(12)14;1-9(2)10-5-3-4-6-11(10)12(15)13-7-8-14;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14/h6-7,12,14H,8-11,13H2,1-5H3;4-5,12H,6-11,13H2,1-3H3;8-11,16H,5-7,12-13H2,1-4H3,(H,19,21);6-7,12H,5,8-11,13H2,1-4H3;5-6,11H,7-10,12H2,1-4H3;5-6,9,12,21H,7-8,10-11H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;6-9H,1-5H3;3-6,9,14H,7-8H2,1-2H3,(H,13,15);5-8,12H,1-4H3
InChIKeyIUJWWJRFSNISSD-UHFFFAOYSA-N
XLogP37.77
TPSA211.04 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003062.98
LogP ≤ 537.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide with MolForge

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Related Compounds

4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-[(3-tert-butylphenyl)methoxy]-4-methyl-2-propan-2-ylbenzene;4-(4-tert-butylphenyl)morpholine;1-[1-(4-tert-butylphenyl)piperidin-4-yl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 157329775
4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;1-[(3-tert-butylphenyl)methoxy]-4-methyl-2-propan-2-ylbenzene;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 159053491
4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
CID 159136192
4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;1-[(3-tert-butylphenyl)methoxy]-4-methyl-2-propan-2-ylbenzene;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 160968356
1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
CID 161219117
4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
CID 161678294

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide?
The IUPAC name of 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide (CID 158808618) is 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide.
What is the SMILES notation for 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide?
The canonical SMILES for 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide is CC(C)(C)c1ccc(CN2CCN(CCF)CC2)c(C(F)(F)F)c1.CC(C)(C)c1ccc(CN2CCOCC2)c(Cl)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCC2)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)N1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.CC(C)Oc1c(F)cccc1C(C)(C)C.CC(C)c1ccccc1C(=O)NCCO.CC1CN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CCN1.CCN1CCCC1CNC(=O)c1ccc(C(C)(C)C)cc1.CN1CCCN(Cc2ccc(C(C)(C)C)cc2Cl)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide?
The InChIKey is IUJWWJRFSNISSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2.C18H26F4N2.C18H28N2O.C17H27ClN2.2C17H25F3N2.C15H22ClNO.C15H20FNO.C13H19FO.C12H17NO2.C11H17NO2S/c1-14(2)24-10-8-23(9-11-24)13-15-6-7-16(18(3,4)5)12-17(15)19(20,21)22;1-17(2,3)15-5-4-14(16(12-15)18(20,21)22)13-24-10-8-23(7-6-19)9-11-24;1-5-20-12-6-7-16(20)13-19-17(21)14-8-10-15(11-9-14)18(2,3)4;1-17(2,3)15-7-6-14(16(18)12-15)13-20-9-5-8-19(4)10-11-20;1-16(2,3)14-6-5-13(15(11-14)17(18,19)20)12-22-9-7-21(4)8-10-22;1-12-10-22(8-7-21-12)11-13-5-6-14(16(2,3)4)9-15(13)17(18,19)20;1-15(2,3)13-5-4-12(14(16)10-13)11-17-6-8-18-9-7-17;1-15(2,3)11-6-7-13(16)12(10-11)14(18)17-8-4-5-9-17;1-9(2)15-12-10(13(3,4)5)7-6-8-11(12)14;1-9(2)10-5-3-4-6-11(10)12(15)13-7-8-14;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14/h6-7,12,14H,8-11,13H2,1-5H3;4-5,12H,6-11,13H2,1-3H3;8-11,16H,5-7,12-13H2,1-4H3,(H,19,21);6-7,12H,5,8-11,13H2,1-4H3;5-6,11H,7-10,12H2,1-4H3;5-6,9,12,21H,7-8,10-11H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;6-9H,1-5H3;3-6,9,14H,7-8H2,1-2H3,(H,13,15);5-8,12H,1-4H3.
What are the key properties of 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide?
1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide has a molecular weight of 3062.98 g/mol, XLogP of 37.77, 28 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide is sourced from PubChem (CID 158808618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).