2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide

C31H36ClN3O2 — CID 16985455

About 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide

2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16985455) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16985455
• Molecular Formula: C31H36ClN3O2
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: CC(C)c1ccccc1OCCCCn1c(CCCNC(=O)Cc2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C31H36ClN3O2/c1-23(2)26-10-3-6-13-29(26)37-21-8-7-20-35-28-12-5-4-11-27(28)34-30(35)14-9-19-33-31(36)22-24-15-17-25(32)18-16-24/h3-6,10-13,15-18,23H,7-9,14,19-22H2,1-2H3,(H,33,36)
• InChIKey: BARCIVZCKSFWAM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	6.96
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-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (CID 16985455) is 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is CC(C)c1ccccc1OCCCCn1c(CCCNC(=O)Cc2ccc(Cl)cc2)nc2ccccc21.

What is the InChIKey of 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The InChIKey is BARCIVZCKSFWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-23(2)26-10-3-6-13-29(26)37-21-8-7-20-35-28-12-5-4-11-27(28)34-30(35)14-9-19-33-31(36)22-24-15-17-25(32)18-16-24/h3-6,10-13,15-18,23H,7-9,14,19-22H2,1-2H3,(H,33,36).

What are the key properties of 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 518.10 g/mol, XLogP of 6.96, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16985455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).