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

C31H36BrN3O2 — CID 16991607

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

4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991607) has the molecular formula C31H36BrN3O2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991607
• Molecular Formula: C31H36BrN3O2
• Molecular Weight: 562.55 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: CC(C)(C)c1ccc(OCCn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H36BrN3O2/c1-31(2,3)24-14-18-26(19-15-24)37-22-21-35-28-10-7-6-9-27(28)34-29(35)11-5-4-8-20-33-30(36)23-12-16-25(32)17-13-23/h6-7,9-10,12-19H,4-5,8,11,20-22H2,1-3H3,(H,33,36)
• InChIKey: FMJQRLKBESVOPF-UHFFFAOYSA-N
• XLogP: 7.32
• 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	562.55
LogP ≤ 5	7.32
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 4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991607) is 4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is CC(C)(C)c1ccc(OCCn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1.

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

The InChIKey is FMJQRLKBESVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O2/c1-31(2,3)24-14-18-26(19-15-24)37-22-21-35-28-10-7-6-9-27(28)34-29(35)11-5-4-8-20-33-30(36)23-12-16-25(32)17-13-23/h6-7,9-10,12-19H,4-5,8,11,20-22H2,1-3H3,(H,33,36).

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

4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 562.55 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).