5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide

C29H31Cl2N3O3 — CID 57205025

IUPAC5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
SMILESCOc1ccc(CC(C)CCC(=O)NCc2nc3ccccc3n2Cc2ccccc2Cl)c(Cl)c1OC
InChIInChI=1S/C29H31Cl2N3O3/c1-19(16-20-13-14-25(36-2)29(37-3)28(20)31)12-15-27(35)32-17-26-33-23-10-6-7-11-24(23)34(26)18-21-8-4-5-9-22(21)30/h4-11,13-14,19H,12,15-18H2,1-3H3,(H,32,35)
InChIKeyJHPGKTMYFMIMIV-UHFFFAOYSA-N
MW540.49 g/mol
LogP6.68
Rot. Bonds11

About 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide

5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide (PubChem CID 57205025) has the molecular formula C29H31Cl2N3O3 and a molecular weight of 540.49 g/mol. Its IUPAC name is 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
PubChem CID57205025
Molecular FormulaC29H31Cl2N3O3
Molecular Weight540.49 g/mol
Exact Mass539.17
IUPAC Name5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
SMILESCOc1ccc(CC(C)CCC(=O)NCc2nc3ccccc3n2Cc2ccccc2Cl)c(Cl)c1OC
InChIInChI=1S/C29H31Cl2N3O3/c1-19(16-20-13-14-25(36-2)29(37-3)28(20)31)12-15-27(35)32-17-26-33-23-10-6-7-11-24(23)34(26)18-21-8-4-5-9-22(21)30/h4-11,13-14,19H,12,15-18H2,1-3H3,(H,32,35)
InChIKeyJHPGKTMYFMIMIV-UHFFFAOYSA-N
XLogP6.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(5-acetyl-2-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-5-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanamide
CID 57024700
5-(2-chloro-3,4-dimethoxyphenyl)-N-[[4,5-dichloro-1-[(2-formamidophenyl)methyl]imidazol-2-yl]methyl]-4-methylpentanamide
CID 91127086
N-[[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 17006062
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 18093027
N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006374
N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16979744
N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 4753051
N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]butanamide
CID 4754809
N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16985698
N-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 1293138
N-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]methyl]butanamide
CID 16968882
N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965555

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide?
The IUPAC name of 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide (CID 57205025) is 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide.
What is the SMILES notation for 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide?
The canonical SMILES for 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide is COc1ccc(CC(C)CCC(=O)NCc2nc3ccccc3n2Cc2ccccc2Cl)c(Cl)c1OC.
What is the InChIKey of 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide?
The InChIKey is JHPGKTMYFMIMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3/c1-19(16-20-13-14-25(36-2)29(37-3)28(20)31)12-15-27(35)32-17-26-33-23-10-6-7-11-24(23)34(26)18-21-8-4-5-9-22(21)30/h4-11,13-14,19H,12,15-18H2,1-3H3,(H,32,35).
What are the key properties of 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide?
5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide has a molecular weight of 540.49 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide is sourced from PubChem (CID 57205025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).