2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide

C31H36ClN3O3 — CID 16993235

About 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide

2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16993235) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16993235
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: Cc1cccc(C)c1OCCCn1c(CCCCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C31H36ClN3O3/c1-23-10-8-11-24(2)31(23)37-21-9-20-35-28-13-6-5-12-27(28)34-29(35)14-4-3-7-19-33-30(36)22-38-26-17-15-25(32)16-18-26/h5-6,8,10-13,15-18H,3-4,7,9,14,19-22H2,1-2H3,(H,33,36)
• InChIKey: GTALCEBSNULCBL-UHFFFAOYSA-N
• XLogP: 6.68
• 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	534.10
LogP ≤ 5	6.68
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-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (CID 16993235) is 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is Cc1cccc(C)c1OCCCn1c(CCCCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is GTALCEBSNULCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-23-10-8-11-24(2)31(23)37-21-9-20-35-28-13-6-5-12-27(28)34-29(35)14-4-3-7-19-33-30(36)22-38-26-17-15-25(32)16-18-26/h5-6,8,10-13,15-18H,3-4,7,9,14,19-22H2,1-2H3,(H,33,36).

What are the key properties of 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 534.10 g/mol, XLogP of 6.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16993235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).