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

C32H39N3O3 — CID 16993088

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

2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16993088) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16993088
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: Cc1ccc(OCCCn2c(CCCCCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)cc1
• InChI: InChI=1S/C32H39N3O3/c1-24-14-17-27(18-15-24)37-21-9-20-35-29-11-7-6-10-28(29)34-31(35)12-5-4-8-19-33-32(36)23-38-30-22-25(2)13-16-26(30)3/h6-7,10-11,13-18,22H,4-5,8-9,12,19-21,23H2,1-3H3,(H,33,36)
• InChIKey: IMPXKWWHZVGLKR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	6.34
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 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (CID 16993088) is 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

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

The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is Cc1ccc(OCCCn2c(CCCCCNC(=O)COc3cc(C)ccc3C)nc3ccccc32)cc1.

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

The InChIKey is IMPXKWWHZVGLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-24-14-17-27(18-15-24)37-21-9-20-35-29-11-7-6-10-28(29)34-31(35)12-5-4-8-19-33-32(36)23-38-30-22-25(2)13-16-26(30)3/h6-7,10-11,13-18,22H,4-5,8-9,12,19-21,23H2,1-3H3,(H,33,36).

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

2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 513.68 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16993088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).