N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide

C29H38N4O2 — CID 16989734

About N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide

N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide (PubChem CID 16989734) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
• PubChem CID: 16989734
• Molecular Formula: C29H38N4O2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.30
• IUPAC Name: N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CC(=O)N2CCCCCC2)c(C)c1
• InChI: InChI=1S/C29H38N4O2/c1-22-15-16-24(23(2)20-22)29(35)30-17-9-5-6-14-27-31-25-12-7-8-13-26(25)33(27)21-28(34)32-18-10-3-4-11-19-32/h7-8,12-13,15-16,20H,3-6,9-11,14,17-19,21H2,1-2H3,(H,30,35)
• InChIKey: VZKZKPHCAZXATJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide?

The IUPAC name of N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide (CID 16989734) is N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide.

What is the SMILES notation for N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide?

The canonical SMILES for N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CC(=O)N2CCCCCC2)c(C)c1.

What is the InChIKey of N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide?

The InChIKey is VZKZKPHCAZXATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-22-15-16-24(23(2)20-22)29(35)30-17-9-5-6-14-27-31-25-12-7-8-13-26(25)33(27)21-28(34)32-18-10-3-4-11-19-32/h7-8,12-13,15-16,20H,3-6,9-11,14,17-19,21H2,1-2H3,(H,30,35).

What are the key properties of N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide?

N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide has a molecular weight of 474.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 16989734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).