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

C31H37N3O3 — CID 16994029

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

N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 16994029) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 16994029
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCOc2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C31H37N3O3/c1-23-19-24(2)21-27(20-23)37-18-17-34-29-10-7-6-9-28(29)33-30(34)11-5-4-8-16-32-31(35)22-25-12-14-26(36-3)15-13-25/h6-7,9-10,12-15,19-21H,4-5,8,11,16-18,22H2,1-3H3,(H,32,35)
• InChIKey: YADILTNMDJRNLR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.81
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-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide (CID 16994029) is N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCOc2cc(C)cc(C)c2)cc1.

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

The InChIKey is YADILTNMDJRNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-23-19-24(2)21-27(20-23)37-18-17-34-29-10-7-6-9-28(29)33-30(34)11-5-4-8-16-32-31(35)22-25-12-14-26(36-3)15-13-25/h6-7,9-10,12-15,19-21H,4-5,8,11,16-18,22H2,1-3H3,(H,32,35).

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

N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 499.66 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16994029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).