N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide

C37H41N3O2 — CID 16994385

About N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide

N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16994385) has the molecular formula C37H41N3O2 and a molecular weight of 559.75 g/mol. Its IUPAC name is N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16994385
• Molecular Formula: C37H41N3O2
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.32
• IUPAC Name: N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
• SMILES: Cc1ccc(OCCCn2c(CCCCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc1C
• InChI: InChI=1S/C37H41N3O2/c1-28-17-22-33(26-29(28)2)42-25-11-24-40-35-15-9-8-14-34(35)39-36(40)16-7-4-10-23-38-37(41)27-30-18-20-32(21-19-30)31-12-5-3-6-13-31/h3,5-6,8-9,12-15,17-22,26H,4,7,10-11,16,23-25,27H2,1-2H3,(H,38,41)
• InChIKey: MIMZYKPXIGVMNB-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	7.86
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-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide (CID 16994385) is N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide.

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

The canonical SMILES for N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide is Cc1ccc(OCCCn2c(CCCCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc1C.

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

The InChIKey is MIMZYKPXIGVMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O2/c1-28-17-22-33(26-29(28)2)42-25-11-24-40-35-15-9-8-14-34(35)39-36(40)16-7-4-10-23-38-37(41)27-30-18-20-32(21-19-30)31-12-5-3-6-13-31/h3,5-6,8-9,12-15,17-22,26H,4,7,10-11,16,23-25,27H2,1-2H3,(H,38,41).

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

N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 559.75 g/mol, XLogP of 7.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16994385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).