2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide

C31H37N3O3 — CID 16994060

About 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide

2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16994060) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16994060
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H37N3O3/c1-24-12-16-27(17-13-24)37-22-8-21-34-29-10-6-5-9-28(29)33-30(34)11-4-3-7-20-32-31(35)23-25-14-18-26(36-2)19-15-25/h5-6,9-10,12-19H,3-4,7-8,11,20-23H2,1-2H3,(H,32,35)
• InChIKey: IQABSSAAALNUGD-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (CID 16994060) is 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccc(C)cc2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is IQABSSAAALNUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-24-12-16-27(17-13-24)37-22-8-21-34-29-10-6-5-9-28(29)33-30(34)11-4-3-7-20-32-31(35)23-25-14-18-26(36-2)19-15-25/h5-6,9-10,12-19H,3-4,7-8,11,20-23H2,1-2H3,(H,32,35).

What are the key properties of 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16994060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).