4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

C30H34BrN3O2 — CID 16991626

About 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991626) has the molecular formula C30H34BrN3O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991626
• Molecular Formula: C30H34BrN3O2
• Molecular Weight: 548.53 g/mol
• Exact Mass: 547.18
• IUPAC Name: 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cc(C)cc(OCCCn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C30H34BrN3O2/c1-22-19-23(2)21-26(20-22)36-18-8-17-34-28-10-6-5-9-27(28)33-29(34)11-4-3-7-16-32-30(35)24-12-14-25(31)15-13-24/h5-6,9-10,12-15,19-21H,3-4,7-8,11,16-18H2,1-2H3,(H,32,35)
• InChIKey: XUIWWPDZFINDBF-UHFFFAOYSA-N
• XLogP: 7.03
• 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	548.53
LogP ≤ 5	7.03
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-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991626) is 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cc(C)cc(OCCCn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)c1.

What is the InChIKey of 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is XUIWWPDZFINDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O2/c1-22-19-23(2)21-26(20-22)36-18-8-17-34-28-10-6-5-9-27(28)33-29(34)11-4-3-7-16-32-30(35)24-12-14-25(31)15-13-24/h5-6,9-10,12-15,19-21H,3-4,7-8,11,16-18H2,1-2H3,(H,32,35).

What are the key properties of 4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 548.53 g/mol, XLogP of 7.03, 12 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-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).