3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

C31H36BrN3O2 — CID 16990672

About 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990672) has the molecular formula C31H36BrN3O2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990672
• Molecular Formula: C31H36BrN3O2
• Molecular Weight: 562.55 g/mol
• Exact Mass: 561.20
• IUPAC Name: 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cccc(C)c1OCCCCn1c(CCCCCNC(=O)c2cccc(Br)c2)nc2ccccc21
• InChI: InChI=1S/C31H36BrN3O2/c1-23-12-10-13-24(2)30(23)37-21-9-8-20-35-28-17-6-5-16-27(28)34-29(35)18-4-3-7-19-33-31(36)25-14-11-15-26(32)22-25/h5-6,10-17,22H,3-4,7-9,18-21H2,1-2H3,(H,33,36)
• InChIKey: IWDFXCHOKDIGLW-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	7.42
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-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990672) is 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cccc(C)c1OCCCCn1c(CCCCCNC(=O)c2cccc(Br)c2)nc2ccccc21.

What is the InChIKey of 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is IWDFXCHOKDIGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O2/c1-23-12-10-13-24(2)30(23)37-21-9-8-20-35-28-17-6-5-16-27(28)34-29(35)18-4-3-7-19-33-31(36)25-14-11-15-26(32)22-25/h5-6,10-17,22H,3-4,7-9,18-21H2,1-2H3,(H,33,36).

What are the key properties of 3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 562.55 g/mol, XLogP of 7.42, 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-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).