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

C30H34ClN3O2 — CID 16979515

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

2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16979515) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16979515
• Molecular Formula: C30H34ClN3O2
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: CC(C)c1ccc(OCCCCn2c(CCNC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C30H34ClN3O2/c1-22(2)24-11-15-26(16-12-24)36-20-6-5-19-34-28-8-4-3-7-27(28)33-29(34)17-18-32-30(35)21-23-9-13-25(31)14-10-23/h3-4,7-16,22H,5-6,17-21H2,1-2H3,(H,32,35)
• InChIKey: QTUABDQIKCSHBM-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	6.57
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-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16979515) is 2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is CC(C)c1ccc(OCCCCn2c(CCNC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)cc1.

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

The InChIKey is QTUABDQIKCSHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-22(2)24-11-15-26(16-12-24)36-20-6-5-19-34-28-8-4-3-7-27(28)33-29(34)17-18-32-30(35)21-23-9-13-25(31)14-10-23/h3-4,7-16,22H,5-6,17-21H2,1-2H3,(H,32,35).

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

2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 504.07 g/mol, XLogP of 6.57, 12 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-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16979515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).