N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide

C26H31ClN4O2 — CID 16983608

About N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide

N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide (PubChem CID 16983608) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
• PubChem CID: 16983608
• Molecular Formula: C26H31ClN4O2
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.21
• IUPAC Name: N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
• SMILES: O=C(NCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1)c1cccc(Cl)c1
• InChI: InChI=1S/C26H31ClN4O2/c27-21-10-7-9-20(19-21)26(33)28-15-8-13-24-29-22-11-3-4-12-23(22)31(24)18-14-25(32)30-16-5-1-2-6-17-30/h3-4,7,9-12,19H,1-2,5-6,8,13-18H2,(H,28,33)
• InChIKey: DCBMCKZFCABQKL-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	4.84
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-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?

The IUPAC name of N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide (CID 16983608) is N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide.

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

The canonical SMILES for N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide is O=C(NCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1)c1cccc(Cl)c1.

What is the InChIKey of N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?

The InChIKey is DCBMCKZFCABQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c27-21-10-7-9-20(19-21)26(33)28-15-8-13-24-29-22-11-3-4-12-23(22)31(24)18-14-25(32)30-16-5-1-2-6-17-30/h3-4,7,9-12,19H,1-2,5-6,8,13-18H2,(H,28,33).

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

N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide has a molecular weight of 467.01 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide is sourced from PubChem (CID 16983608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).