3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide

C31H43N5O3 — CID 143059864

About 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide

3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide (PubChem CID 143059864) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide
• PubChem CID: 143059864
• Molecular Formula: C31H43N5O3
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.34
• IUPAC Name: 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1ccc2nc(-c3cccc([N+](=O)[O-])c3)n(CCCN3CCCCCC3)c2c1
• InChI: InChI=1S/C31H43N5O3/c1-3-5-20-34(21-6-4-2)31(37)26-15-16-28-29(24-26)35(22-12-19-33-17-9-7-8-10-18-33)30(32-28)25-13-11-14-27(23-25)36(38)39/h11,13-16,23-24H,3-10,12,17-22H2,1-2H3
• InChIKey: YXXXWBIUAJSPDY-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide?

The IUPAC name of 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide (CID 143059864) is 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide?

The canonical SMILES for 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide is CCCCN(CCCC)C(=O)c1ccc2nc(-c3cccc([N+](=O)[O-])c3)n(CCCN3CCCCCC3)c2c1.

What is the InChIKey of 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide?

The InChIKey is YXXXWBIUAJSPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-3-5-20-34(21-6-4-2)31(37)26-15-16-28-29(24-26)35(22-12-19-33-17-9-7-8-10-18-33)30(32-28)25-13-11-14-27(23-25)36(38)39/h11,13-16,23-24H,3-10,12,17-22H2,1-2H3.

What are the key properties of 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide?

3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 143059864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).