2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide

C31H41ClN4O3 — CID 149476720

IUPAC2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
SMILESCCOc1cc2c(cc1C(=O)NC1CCC(C)CC1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C
InChIInChI=1S/C31H41ClN4O3/c1-7-39-27-17-26-25(16-23(27)29(37)34-22-11-8-19(2)9-12-22)35-28(36(26)6)15-21-14-20(10-13-24(21)32)18-33-30(38)31(3,4)5/h10,13-14,16-17,19,22H,7-9,11-12,15,18H2,1-6H3,(H,33,38)(H,34,37)
InChIKeyZCLBHXMPKPNPHR-UHFFFAOYSA-N
MW553.15 g/mol
LogP6.19
Rot. Bonds8

About 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide

2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide (PubChem CID 149476720) has the molecular formula C31H41ClN4O3 and a molecular weight of 553.15 g/mol. Its IUPAC name is 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
PubChem CID149476720
Molecular FormulaC31H41ClN4O3
Molecular Weight553.15 g/mol
Exact Mass552.29
IUPAC Name2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
SMILESCCOc1cc2c(cc1C(=O)NC1CCC(C)CC1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C
InChIInChI=1S/C31H41ClN4O3/c1-7-39-27-17-26-25(16-23(27)29(37)34-22-11-8-19(2)9-12-22)35-28(36(26)6)15-21-14-20(10-13-24(21)32)18-33-30(38)31(3,4)5/h10,13-14,16-17,19,22H,7-9,11-12,15,18H2,1-6H3,(H,33,38)(H,34,37)
InChIKeyZCLBHXMPKPNPHR-UHFFFAOYSA-N
XLogP6.19
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.15
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 147162369
N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
CID 161002577
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909124
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 157352693
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
CID 88865644
N-[[3-[[5-[2-(4-bromophenyl)acetyl]-1-(2,2-difluoroethyl)-6-ethoxybenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide;N-[[3-[[5-chloro-6-[2-(4-methylcyclohexyl)acetyl]-3H-indol-2-yl]methyl]-4-methoxyphenyl]methyl]-2,2-dimethylpropanamide;N-[[4-chloro-3-[[1-methyl-5-[2-(4-methylcyclohexyl)acetyl]-6-(2,2,2-trifluoroethoxy)benzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 165101490
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 153241214
6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909028
N-(4-chloro-3-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxamide
CID 149167017
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 159740937
2-[[5-(acetamidomethyl)-2-chlorophenyl]methyl]-N-(cyclohexylmethyl)-1-methylbenzimidazole-5-carboxamide
CID 159199211
N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 88860613

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide (CID 149476720) is 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide is CCOc1cc2c(cc1C(=O)NC1CCC(C)CC1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C.
What is the InChIKey of 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?
The InChIKey is ZCLBHXMPKPNPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O3/c1-7-39-27-17-26-25(16-23(27)29(37)34-22-11-8-19(2)9-12-22)35-28(36(26)6)15-21-14-20(10-13-24(21)32)18-33-30(38)31(3,4)5/h10,13-14,16-17,19,22H,7-9,11-12,15,18H2,1-6H3,(H,33,38)(H,34,37).
What are the key properties of 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?
2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide has a molecular weight of 553.15 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 149476720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).