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

C30H32BrClN4O3 — CID 161002577

IUPACN-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
SMILESCCOc1cc2c(cc1C(=O)Nc1ccc(Br)cc1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C
InChIInChI=1S/C30H32BrClN4O3/c1-6-39-26-16-25-24(15-22(26)28(37)34-21-10-8-20(31)9-11-21)35-27(36(25)5)14-19-13-18(7-12-23(19)32)17-33-29(38)30(2,3)4/h7-13,15-16H,6,14,17H2,1-5H3,(H,33,38)(H,34,37)
InChIKeyTWBPGLUYLNSZKU-UHFFFAOYSA-N
MW611.97 g/mol
LogP6.89
Rot. Bonds8

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

N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide (PubChem CID 161002577) has the molecular formula C30H32BrClN4O3 and a molecular weight of 611.97 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
PubChem CID161002577
Molecular FormulaC30H32BrClN4O3
Molecular Weight611.97 g/mol
Exact Mass610.13
IUPAC NameN-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
SMILESCCOc1cc2c(cc1C(=O)Nc1ccc(Br)cc1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C
InChIInChI=1S/C30H32BrClN4O3/c1-6-39-26-16-25-24(15-22(26)28(37)34-21-10-8-20(31)9-11-21)35-27(36(25)5)14-19-13-18(7-12-23(19)32)17-33-29(38)30(2,3)4/h7-13,15-16H,6,14,17H2,1-5H3,(H,33,38)(H,34,37)
InChIKeyTWBPGLUYLNSZKU-UHFFFAOYSA-N
XLogP6.89
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.97
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 149476720
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-[[5-[(tert-butylsulfinylamino)methyl]-2-chlorophenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 158546499
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908544
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxamide
CID 59529815
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-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908737
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide
CID 157479338
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56839973
N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide
CID 158851042
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
CID 52920324
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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide (CID 161002577) is N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide is CCOc1cc2c(cc1C(=O)Nc1ccc(Br)cc1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide?
The InChIKey is TWBPGLUYLNSZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrClN4O3/c1-6-39-26-16-25-24(15-22(26)28(37)34-21-10-8-20(31)9-11-21)35-27(36(25)5)14-19-13-18(7-12-23(19)32)17-33-29(38)30(2,3)4/h7-13,15-16H,6,14,17H2,1-5H3,(H,33,38)(H,34,37).
What are the key properties of N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide has a molecular weight of 611.97 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 161002577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).