N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide

C31H42N4O5 — CID 16991199

About N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide

N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (PubChem CID 16991199) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16991199
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCC(=O)N2CCCCCC2)cc(OC)c1OC
• InChI: InChI=1S/C31H42N4O5/c1-38-26-21-23(22-27(39-2)30(26)40-3)31(37)32-17-10-6-7-15-28-33-24-13-8-9-14-25(24)35(28)20-16-29(36)34-18-11-4-5-12-19-34/h8-9,13-14,21-22H,4-7,10-12,15-20H2,1-3H3,(H,32,37)
• InChIKey: SJYGAALXODDYGE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (CID 16991199) is N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCC(=O)N2CCCCCC2)cc(OC)c1OC.

What is the InChIKey of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The InChIKey is SJYGAALXODDYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-38-26-21-23(22-27(39-2)30(26)40-3)31(37)32-17-10-6-7-15-28-33-24-13-8-9-14-25(24)35(28)20-16-29(36)34-18-11-4-5-12-19-34/h8-9,13-14,21-22H,4-7,10-12,15-20H2,1-3H3,(H,32,37).

What are the key properties of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide has a molecular weight of 550.70 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16991199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).