N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide

C32H39N3O2 — CID 16973277

About N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide

N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide (PubChem CID 16973277) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 16973277
• Molecular Formula: C32H39N3O2
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.30
• IUPAC Name: N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide
• SMILES: CCC(C)c1ccc(OCCCCn2c(C(C)NC(=O)Cc3ccccc3C)nc3ccccc32)cc1
• InChI: InChI=1S/C32H39N3O2/c1-5-23(2)26-16-18-28(19-17-26)37-21-11-10-20-35-30-15-9-8-14-29(30)34-32(35)25(4)33-31(36)22-27-13-7-6-12-24(27)3/h6-9,12-19,23,25H,5,10-11,20-22H2,1-4H3,(H,33,36)
• InChIKey: UTPDQIMDCDYSGQ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	7.14
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-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide (CID 16973277) is N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide.

What is the SMILES notation for N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide?

The canonical SMILES for N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide is CCC(C)c1ccc(OCCCCn2c(C(C)NC(=O)Cc3ccccc3C)nc3ccccc32)cc1.

What is the InChIKey of N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide?

The InChIKey is UTPDQIMDCDYSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-5-23(2)26-16-18-28(19-17-26)37-21-11-10-20-35-30-15-9-8-14-29(30)34-32(35)25(4)33-31(36)22-27-13-7-6-12-24(27)3/h6-9,12-19,23,25H,5,10-11,20-22H2,1-4H3,(H,33,36).

What are the key properties of N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide?

N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide has a molecular weight of 497.68 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 16973277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).