1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide

C27H27Cl2N3O3 — CID 16679436

IUPAC1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCc3cccc(OC)c3OC)ccc21
InChIInChI=1S/C27H27Cl2N3O3/c1-4-5-13-32-23-12-10-18(15-22(23)31-26(32)17-9-11-20(28)21(29)14-17)27(33)30-16-19-7-6-8-24(34-2)25(19)35-3/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,30,33)
InChIKeyXFPYEAYEYUASPM-UHFFFAOYSA-N
MW512.44 g/mol
LogP6.76
Rot. Bonds9

About 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide

1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 16679436) has the molecular formula C27H27Cl2N3O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID16679436
Molecular FormulaC27H27Cl2N3O3
Molecular Weight512.44 g/mol
Exact Mass511.14
IUPAC Name1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCc3cccc(OC)c3OC)ccc21
InChIInChI=1S/C27H27Cl2N3O3/c1-4-5-13-32-23-12-10-18(15-22(23)31-26(32)17-9-11-20(28)21(29)14-17)27(33)30-16-19-7-6-8-24(34-2)25(19)35-3/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,30,33)
InChIKeyXFPYEAYEYUASPM-UHFFFAOYSA-N
XLogP6.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 16679627
N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide
CID 16678428
N-[(2,3-dimethoxyphenyl)methyl]-1,3-dimethyl-2-oxoquinoxaline-6-carboxamide
CID 53058261
1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide
CID 16679329
N-[(2,3-dimethoxyphenyl)methyl]-2,3-diethylquinoxaline-6-carboxamide
CID 22588087
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 55595810
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 4265206
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
N-[(2,3-dimethoxyphenyl)methyl]-1,4-dimethyl-3-(4-methylphenyl)pyrrole-2-carboxamide
CID 66883253
3,4-dichloro-N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]benzamide
CID 9246284
3,4,5-trimethoxy-N-[(1-pentylbenzimidazol-2-yl)methyl]benzamide
CID 5078150
3-benzamido-N-[(2,3-dimethoxyphenyl)methyl]-4-methylbenzamide
CID 46410283

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide (CID 16679436) is 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide is CCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCc3cccc(OC)c3OC)ccc21.
What is the InChIKey of 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is XFPYEAYEYUASPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c1-4-5-13-32-23-12-10-18(15-22(23)31-26(32)17-9-11-20(28)21(29)14-17)27(33)30-16-19-7-6-8-24(34-2)25(19)35-3/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,30,33).
What are the key properties of 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide?
1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 16679436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).