2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide

C27H27ClN4O4 — CID 24779894

IUPAC2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCOCCCn1c(NC(=O)c2cccc(Cl)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIInChI=1S/C27H27ClN4O4/c1-35-13-5-12-32-24-11-10-20(25(33)29-17-18-6-3-9-22(14-18)36-2)16-23(24)30-27(32)31-26(34)19-7-4-8-21(28)15-19/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,29,33)(H,30,31,34)
InChIKeyVKZRHUWTFCHAGN-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.92
Rot. Bonds10

About 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide

2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide (PubChem CID 24779894) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
PubChem CID24779894
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Name2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCOCCCn1c(NC(=O)c2cccc(Cl)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIInChI=1S/C27H27ClN4O4/c1-35-13-5-12-32-24-11-10-20(25(33)29-17-18-6-3-9-22(14-18)36-2)16-23(24)30-27(32)31-26(34)19-7-4-8-21(28)15-19/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,29,33)(H,30,31,34)
InChIKeyVKZRHUWTFCHAGN-UHFFFAOYSA-N
XLogP4.92
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide (CID 24779894) is 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide is COCCCn1c(NC(=O)c2cccc(Cl)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21.
What is the InChIKey of 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The InChIKey is VKZRHUWTFCHAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-35-13-5-12-32-24-11-10-20(25(33)29-17-18-6-3-9-22(14-18)36-2)16-23(24)30-27(32)31-26(34)19-7-4-8-21(28)15-19/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,29,33)(H,30,31,34).
What are the key properties of 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 24779894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).