2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide

C28H30ClN3O2 — CID 16979485

About 2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide

2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16979485) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16979485
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: 2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: Cc1ccc(OCCCn2c(CCNC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)cc1C
• InChI: InChI=1S/C28H30ClN3O2/c1-20-8-13-24(18-21(20)2)34-17-5-16-32-26-7-4-3-6-25(26)31-27(32)14-15-30-28(33)19-22-9-11-23(29)12-10-22/h3-4,6-13,18H,5,14-17,19H2,1-2H3,(H,30,33)
• InChIKey: IFMHOVWKNIQWQM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (CID 16979485) is 2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is Cc1ccc(OCCCn2c(CCNC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)cc1C.

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

The InChIKey is IFMHOVWKNIQWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-20-8-13-24(18-21(20)2)34-17-5-16-32-26-7-4-3-6-25(26)31-27(32)14-15-30-28(33)19-22-9-11-23(29)12-10-22/h3-4,6-13,18H,5,14-17,19H2,1-2H3,(H,30,33).

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

2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 476.02 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16979485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).