2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide

C32H39N3O3 — CID 16985631

About 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide

2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16985631) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16985631
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C32H39N3O3/c1-24(2)26-14-18-28(19-15-26)38-22-7-6-21-35-30-10-5-4-9-29(30)34-31(35)11-8-20-33-32(36)23-25-12-16-27(37-3)17-13-25/h4-5,9-10,12-19,24H,6-8,11,20-23H2,1-3H3,(H,33,36)
• InChIKey: OWEULHJUAXFFMA-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	6.32
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-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (CID 16985631) is 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The canonical SMILES for 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The InChIKey is OWEULHJUAXFFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-24(2)26-14-18-28(19-15-26)38-22-7-6-21-35-30-10-5-4-9-29(30)34-31(35)11-8-20-33-32(36)23-25-12-16-27(37-3)17-13-25/h4-5,9-10,12-19,24H,6-8,11,20-23H2,1-3H3,(H,33,36).

What are the key properties of 2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

2-(4-methoxyphenyl)-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 513.68 g/mol, XLogP of 6.32, 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-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16985631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).