N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide

C31H36ClN3O4 — CID 16994193

About N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16994193) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 16994193
• Molecular Formula: C31H36ClN3O4
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)cc1OC
• InChI: InChI=1S/C31H36ClN3O4/c1-22-19-24(13-14-25(22)32)39-18-17-35-27-10-7-6-9-26(27)34-30(35)11-5-4-8-16-33-31(36)21-23-12-15-28(37-2)29(20-23)38-3/h6-7,9-10,12-15,19-20H,4-5,8,11,16-18,21H2,1-3H3,(H,33,36)
• InChIKey: VYFYFVRRKROAMD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16994193) is N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)cc1OC.

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

The InChIKey is VYFYFVRRKROAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-22-19-24(13-14-25(22)32)39-18-17-35-27-10-7-6-9-26(27)34-30(35)11-5-4-8-16-33-31(36)21-23-12-15-28(37-2)29(20-23)38-3/h6-7,9-10,12-15,19-20H,4-5,8,11,16-18,21H2,1-3H3,(H,33,36).

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

N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 550.10 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16994193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).