N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide

C28H42N4O2 — CID 16989093

About N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide

N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide (PubChem CID 16989093) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
• PubChem CID: 16989093
• Molecular Formula: C28H42N4O2
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.33
• IUPAC Name: N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
• SMILES: O=C(NCCCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1)C1CCCCC1
• InChI: InChI=1S/C28H42N4O2/c33-27(31-20-11-1-2-12-21-31)18-22-32-25-16-9-8-15-24(25)30-26(32)17-7-4-10-19-29-28(34)23-13-5-3-6-14-23/h8-9,15-16,23H,1-7,10-14,17-22H2,(H,29,34)
• InChIKey: NDWBBLPQOFCWAO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	5.24
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-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide (CID 16989093) is N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide is O=C(NCCCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1)C1CCCCC1.

What is the InChIKey of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The InChIKey is NDWBBLPQOFCWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2/c33-27(31-20-11-1-2-12-21-31)18-22-32-25-16-9-8-15-24(25)30-26(32)17-7-4-10-19-29-28(34)23-13-5-3-6-14-23/h8-9,15-16,23H,1-7,10-14,17-22H2,(H,29,34).

What are the key properties of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide has a molecular weight of 466.67 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide is sourced from PubChem (CID 16989093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).