N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide

C31H36ClN3O2 — CID 16990473

About N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide

N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide (PubChem CID 16990473) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
• PubChem CID: 16990473
• Molecular Formula: C31H36ClN3O2
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.25
• IUPAC Name: N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
• SMILES: CC(C)(C)c1ccc(OCCn2c(CCCCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H36ClN3O2/c1-31(2,3)24-15-17-26(18-16-24)37-21-20-35-28-13-7-6-12-27(28)34-29(35)14-5-4-8-19-33-30(36)23-10-9-11-25(32)22-23/h6-7,9-13,15-18,22H,4-5,8,14,19-21H2,1-3H3,(H,33,36)
• InChIKey: ZGMYOZRRNGTORQ-UHFFFAOYSA-N
• XLogP: 7.21
• 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	7.21
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 N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide?

The IUPAC name of N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide (CID 16990473) is N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide.

What is the SMILES notation for N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide?

The canonical SMILES for N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide is CC(C)(C)c1ccc(OCCn2c(CCCCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)cc1.

What is the InChIKey of N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide?

The InChIKey is ZGMYOZRRNGTORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-31(2,3)24-15-17-26(18-16-24)37-21-20-35-28-13-7-6-12-27(28)34-29(35)14-5-4-8-19-33-30(36)23-10-9-11-25(32)22-23/h6-7,9-13,15-18,22H,4-5,8,14,19-21H2,1-3H3,(H,33,36).

What are the key properties of N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide?

N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide has a molecular weight of 518.10 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide is sourced from PubChem (CID 16990473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).