3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

C30H34BrN3O2 — CID 16990669

About 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990669) has the molecular formula C30H34BrN3O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990669
• Molecular Formula: C30H34BrN3O2
• Molecular Weight: 548.53 g/mol
• Exact Mass: 547.18
• IUPAC Name: 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1ccccc1OCCCCn1c(CCCCCNC(=O)c2cccc(Br)c2)nc2ccccc21
• InChI: InChI=1S/C30H34BrN3O2/c1-23-12-4-7-17-28(23)36-21-10-9-20-34-27-16-6-5-15-26(27)33-29(34)18-3-2-8-19-32-30(35)24-13-11-14-25(31)22-24/h4-7,11-17,22H,2-3,8-10,18-21H2,1H3,(H,32,35)
• InChIKey: NJCVQCSYLUIFON-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	7.11
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 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990669) is 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is Cc1ccccc1OCCCCn1c(CCCCCNC(=O)c2cccc(Br)c2)nc2ccccc21.

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

The InChIKey is NJCVQCSYLUIFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O2/c1-23-12-4-7-17-28(23)36-21-10-9-20-34-27-16-6-5-15-26(27)33-29(34)18-3-2-8-19-32-30(35)24-13-11-14-25(31)22-24/h4-7,11-17,22H,2-3,8-10,18-21H2,1H3,(H,32,35).

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

3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 548.53 g/mol, XLogP of 7.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).