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

C30H35N3O3 — CID 16985611

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

2-(4-methoxyphenyl)-N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16985611) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16985611
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: 2-(4-methoxyphenyl)-N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCCOc2ccccc2C)cc1
• InChI: InChI=1S/C30H35N3O3/c1-23-10-3-6-13-28(23)36-21-8-7-20-33-27-12-5-4-11-26(27)32-29(33)14-9-19-31-30(34)22-24-15-17-25(35-2)18-16-24/h3-6,10-13,15-18H,7-9,14,19-22H2,1-2H3,(H,31,34)
• InChIKey: YALDGWTXGKTDSH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.50
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-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (CID 16985611) is 2-(4-methoxyphenyl)-N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

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

The canonical SMILES for 2-(4-methoxyphenyl)-N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCCOc2ccccc2C)cc1.

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

The InChIKey is YALDGWTXGKTDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-23-10-3-6-13-28(23)36-21-8-7-20-33-27-12-5-4-11-26(27)32-29(33)14-9-19-31-30(34)22-24-15-17-25(35-2)18-16-24/h3-6,10-13,15-18H,7-9,14,19-22H2,1-2H3,(H,31,34).

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

2-(4-methoxyphenyl)-N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.50, 13 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-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16985611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).