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

C30H35N3O3 — CID 16985596

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

N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 16985596) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 16985596
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C30H35N3O3/c1-22-18-23(2)20-26(19-22)36-17-7-16-33-28-9-5-4-8-27(28)32-29(33)10-6-15-31-30(34)21-24-11-13-25(35-3)14-12-24/h4-5,8-9,11-14,18-20H,6-7,10,15-17,21H2,1-3H3,(H,31,34)
• InChIKey: DXLWYEUDYRPPOB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.42
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 N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide (CID 16985596) is N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)cc1.

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

The InChIKey is DXLWYEUDYRPPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22-18-23(2)20-26(19-22)36-17-7-16-33-28-9-5-4-8-27(28)32-29(33)10-6-15-31-30(34)21-24-11-13-25(35-3)14-12-24/h4-5,8-9,11-14,18-20H,6-7,10,15-17,21H2,1-3H3,(H,31,34).

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

N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16985596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).