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

C29H32BrN3O2 — CID 16983404

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

3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16983404) has the molecular formula C29H32BrN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16983404
• Molecular Formula: C29H32BrN3O2
• Molecular Weight: 534.50 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1ccc(OCCCCn2c(CCCNC(=O)c3cccc(Br)c3)nc3ccccc32)c(C)c1
• InChI: InChI=1S/C29H32BrN3O2/c1-21-14-15-27(22(2)19-21)35-18-6-5-17-33-26-12-4-3-11-25(26)32-28(33)13-8-16-31-29(34)23-9-7-10-24(30)20-23/h3-4,7,9-12,14-15,19-20H,5-6,8,13,16-18H2,1-2H3,(H,31,34)
• InChIKey: VHKMUQWHFKQBRB-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 3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (CID 16983404) is 3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is Cc1ccc(OCCCCn2c(CCCNC(=O)c3cccc(Br)c3)nc3ccccc32)c(C)c1.

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

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

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

3-bromo-N-[3-[1-[4-(2,4-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 3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16983404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).