2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

C31H36ClN3O2 — CID 16973098

About 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16973098) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16973098
• Molecular Formula: C31H36ClN3O2
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(C(C)NC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C31H36ClN3O2/c1-21(2)26-16-11-22(3)19-29(26)37-18-8-7-17-35-28-10-6-5-9-27(28)34-31(35)23(4)33-30(36)20-24-12-14-25(32)15-13-24/h5-6,9-16,19,21,23H,7-8,17-18,20H2,1-4H3,(H,33,36)
• InChIKey: DKSCGTFTGNQMGO-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	7.40
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-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16973098) is 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is Cc1ccc(C(C)C)c(OCCCCn2c(C(C)NC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)c1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The InChIKey is DKSCGTFTGNQMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-21(2)26-16-11-22(3)19-29(26)37-18-8-7-17-35-28-10-6-5-9-27(28)34-31(35)23(4)33-30(36)20-24-12-14-25(32)15-13-24/h5-6,9-16,19,21,23H,7-8,17-18,20H2,1-4H3,(H,33,36).

What are the key properties of 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 518.10 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16973098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).