N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide

C30H38ClN3O3 — CID 147162369

IUPACN-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCCOc1cc2c(cc1C(=O)CCC1CCC1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C
InChIInChI=1S/C30H38ClN3O3/c1-6-37-27-17-25-24(16-22(27)26(35)13-11-19-8-7-9-19)33-28(34(25)5)15-21-14-20(10-12-23(21)31)18-32-29(36)30(2,3)4/h10,12,14,16-17,19H,6-9,11,13,15,18H2,1-5H3,(H,32,36)
InChIKeyBWBYYNOZVAEEMF-UHFFFAOYSA-N
MW524.11 g/mol
LogP6.64
Rot. Bonds10

About N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 147162369) has the molecular formula C30H38ClN3O3 and a molecular weight of 524.11 g/mol. Its IUPAC name is N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID147162369
Molecular FormulaC30H38ClN3O3
Molecular Weight524.11 g/mol
Exact Mass523.26
IUPAC NameN-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCCOc1cc2c(cc1C(=O)CCC1CCC1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C
InChIInChI=1S/C30H38ClN3O3/c1-6-37-27-17-25-24(16-22(27)26(35)13-11-19-8-7-9-19)33-28(34(25)5)15-21-14-20(10-12-23(21)31)18-32-29(36)30(2,3)4/h10,12,14,16-17,19H,6-9,11,13,15,18H2,1-5H3,(H,32,36)
InChIKeyBWBYYNOZVAEEMF-UHFFFAOYSA-N
XLogP6.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.11
LogP ≤ 56.64
H-Bond Donors ≤ 51
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-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
CID 161002577
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
2-[[5-(acetamidomethyl)-2-chlorophenyl]methyl]-N-(cyclohexylmethyl)-1-methylbenzimidazole-5-carboxamide
CID 159199211
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909124
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
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(4-methylphenyl)piperazin-1-yl]benzimidazol-2-yl]methyl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 153271798
N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 88860613
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-(4-bromophenyl)-2-[[5-[(tert-butylsulfinylamino)methyl]-2-chlorophenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 158546499
2-[[2,6-dichloro-3-[[(3-hydroxy-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 159613854
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide (CID 147162369) is N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide is CCOc1cc2c(cc1C(=O)CCC1CCC1)nc(Cc1cc(CNC(=O)C(C)(C)C)ccc1Cl)n2C.
What is the InChIKey of N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is BWBYYNOZVAEEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3/c1-6-37-27-17-25-24(16-22(27)26(35)13-11-19-8-7-9-19)33-28(34(25)5)15-21-14-20(10-12-23(21)31)18-32-29(36)30(2,3)4/h10,12,14,16-17,19H,6-9,11,13,15,18H2,1-5H3,(H,32,36).
What are the key properties of N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 524.11 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 147162369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).