N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide

C31H37N3O2 — CID 16985126

About N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide

N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide (PubChem CID 16985126) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 16985126
• Molecular Formula: C31H37N3O2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.29
• IUPAC Name: N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1CC(=O)NCCCc1nc2ccccc2n1CCCCOc1cccc(C)c1C
• InChI: InChI=1S/C31H37N3O2/c1-23-13-10-17-29(25(23)3)36-21-9-8-20-34-28-16-7-6-15-27(28)33-30(34)18-11-19-32-31(35)22-26-14-5-4-12-24(26)2/h4-7,10,12-17H,8-9,11,18-22H2,1-3H3,(H,32,35)
• InChIKey: KKWKCSQVYDVGQS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	6.11
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-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide (CID 16985126) is N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)NCCCc1nc2ccccc2n1CCCCOc1cccc(C)c1C.

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

The InChIKey is KKWKCSQVYDVGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-23-13-10-17-29(25(23)3)36-21-9-8-20-34-28-16-7-6-15-27(28)33-30(34)18-11-19-32-31(35)22-26-14-5-4-12-24(26)2/h4-7,10,12-17H,8-9,11,18-22H2,1-3H3,(H,32,35).

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

N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide has a molecular weight of 483.66 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 16985126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).