2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

C28H30ClN3O3 — CID 16973111

About 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16973111) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16973111
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: COc1ccc(OCCCCn2c(C(C)NC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C28H30ClN3O3/c1-20(30-27(33)19-21-9-11-22(29)12-10-21)28-31-25-7-3-4-8-26(25)32(28)17-5-6-18-35-24-15-13-23(34-2)14-16-24/h3-4,7-16,20H,5-6,17-19H2,1-2H3,(H,30,33)
• InChIKey: HQKNTSJNPAIVNN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.98
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-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16973111) is 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is COc1ccc(OCCCCn2c(C(C)NC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The InChIKey is HQKNTSJNPAIVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-20(30-27(33)19-21-9-11-22(29)12-10-21)28-31-25-7-3-4-8-26(25)32(28)17-5-6-18-35-24-15-13-23(34-2)14-16-24/h3-4,7-16,20H,5-6,17-19H2,1-2H3,(H,30,33).

What are the key properties of 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 492.02 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16973111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).