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

C29H32ClN3O4 — CID 16985761

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

N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16985761) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 16985761
• Molecular Formula: C29H32ClN3O4
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C29H32ClN3O4/c1-35-26-15-10-21(19-27(26)36-2)20-29(34)31-16-5-9-28-32-24-7-3-4-8-25(24)33(28)17-6-18-37-23-13-11-22(30)12-14-23/h3-4,7-8,10-15,19H,5-6,9,16-18,20H2,1-2H3,(H,31,34)
• InChIKey: LIZGWAIYASWQRY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	5.47
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-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16985761) is N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc1OC.

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

The InChIKey is LIZGWAIYASWQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-35-26-15-10-21(19-27(26)36-2)20-29(34)31-16-5-9-28-32-24-7-3-4-8-25(24)33(28)17-6-18-37-23-13-11-22(30)12-14-23/h3-4,7-8,10-15,19H,5-6,9,16-18,20H2,1-2H3,(H,31,34).

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

N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 522.05 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16985761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).