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

C29H32BrN3O2 — CID 16984820

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

4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984820) has the molecular formula C29H32BrN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984820
• Molecular Formula: C29H32BrN3O2
• Molecular Weight: 534.50 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1ccc(C)c(OCCCCn2c(CCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C29H32BrN3O2/c1-21-11-12-22(2)27(20-21)35-19-6-5-18-33-26-9-4-3-8-25(26)32-28(33)10-7-17-31-29(34)23-13-15-24(30)16-14-23/h3-4,8-9,11-16,20H,5-7,10,17-19H2,1-2H3,(H,31,34)
• InChIKey: UTLVCGRQVUKZDA-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	6.64
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-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (CID 16984820) is 4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is Cc1ccc(C)c(OCCCCn2c(CCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)c1.

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

The InChIKey is UTLVCGRQVUKZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O2/c1-21-11-12-22(2)27(20-21)35-19-6-5-18-33-26-9-4-3-8-25(26)32-28(33)10-7-17-31-29(34)23-13-15-24(30)16-14-23/h3-4,8-9,11-16,20H,5-7,10,17-19H2,1-2H3,(H,31,34).

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

4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 534.50 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).