2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide

C31H36ClN3O3 — CID 16993314

About 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide

2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16993314) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16993314
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: Cc1ccc(OCCCCn2c(CCCCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H36ClN3O3/c1-24-12-16-26(17-13-24)37-22-8-7-21-35-29-10-5-4-9-28(29)34-30(35)11-3-2-6-20-33-31(36)23-38-27-18-14-25(32)15-19-27/h4-5,9-10,12-19H,2-3,6-8,11,20-23H2,1H3,(H,33,36)
• InChIKey: UKFIJFBGDGOJOR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	6.77
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-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (CID 16993314) is 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is Cc1ccc(OCCCCn2c(CCCCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is UKFIJFBGDGOJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-24-12-16-26(17-13-24)37-22-8-7-21-35-29-10-5-4-9-28(29)34-30(35)11-3-2-6-20-33-31(36)23-38-27-18-14-25(32)15-19-27/h4-5,9-10,12-19H,2-3,6-8,11,20-23H2,1H3,(H,33,36).

What are the key properties of 2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 534.10 g/mol, XLogP of 6.77, 15 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-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16993314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).