1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide

C27H27Cl2N3O — CID 16679329

IUPAC1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide
SMILESCCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCCCc3ccccc3)ccc21
InChIInChI=1S/C27H27Cl2N3O/c1-2-3-16-32-25-14-12-21(27(33)30-15-7-10-19-8-5-4-6-9-19)18-24(25)31-26(32)20-11-13-22(28)23(29)17-20/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,30,33)
InChIKeyXZAFVMLZENPDQL-UHFFFAOYSA-N
MW480.44 g/mol
LogP7.17
Rot. Bonds9

About 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide

1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide (PubChem CID 16679329) has the molecular formula C27H27Cl2N3O and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide
PubChem CID16679329
Molecular FormulaC27H27Cl2N3O
Molecular Weight480.44 g/mol
Exact Mass479.15
IUPAC Name1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide
SMILESCCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCCCc3ccccc3)ccc21
InChIInChI=1S/C27H27Cl2N3O/c1-2-3-16-32-25-14-12-21(27(33)30-15-7-10-19-8-5-4-6-9-19)18-24(25)31-26(32)20-11-13-22(28)23(29)17-20/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,30,33)
InChIKeyXZAFVMLZENPDQL-UHFFFAOYSA-N
XLogP7.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide
CID 16678428
1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 16679436
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
4-methyl-N-[3-[1-(3-phenylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 16984294
2-amino-N-(3,4-dichlorophenyl)-1-(3-phenylpropyl)benzimidazole-5-carboxamide;hydrochloride
CID 139559905
1-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53005123
3-(1-benzylbenzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 90040181
4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide
CID 16984261
N-[3-(1-heptylbenzimidazol-2-yl)propyl]-3-methylbenzamide
CID 16983150
1-benzyl-N-(3-ethoxypropyl)-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53058345
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
4-chloro-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
CID 16984573

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide (CID 16679329) is 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide is CCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCCCc3ccccc3)ccc21.
What is the InChIKey of 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide?
The InChIKey is XZAFVMLZENPDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O/c1-2-3-16-32-25-14-12-21(27(33)30-15-7-10-19-8-5-4-6-9-19)18-24(25)31-26(32)20-11-13-22(28)23(29)17-20/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,30,33).
What are the key properties of 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide?
1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide has a molecular weight of 480.44 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 16679329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).