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

C31H36ClN3O4 — CID 16994215

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

N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16994215) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 16994215
• Molecular Formula: C31H36ClN3O4
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C31H36ClN3O4/c1-37-28-17-16-23(21-29(28)38-2)22-31(36)33-18-9-3-4-15-30-34-25-12-6-7-13-26(25)35(30)19-10-20-39-27-14-8-5-11-24(27)32/h5-8,11-14,16-17,21H,3-4,9-10,15,18-20,22H2,1-2H3,(H,33,36)
• InChIKey: XIXLRYQIFWNRHI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	6.25
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-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16994215) is N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccccc2Cl)cc1OC.

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

The InChIKey is XIXLRYQIFWNRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-37-28-17-16-23(21-29(28)38-2)22-31(36)33-18-9-3-4-15-30-34-25-12-6-7-13-26(25)35(30)19-10-20-39-27-14-8-5-11-24(27)32/h5-8,11-14,16-17,21H,3-4,9-10,15,18-20,22H2,1-2H3,(H,33,36).

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

N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 550.10 g/mol, XLogP of 6.25, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16994215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).