3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

C30H34BrN3O — CID 16990589

About 3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990589) has the molecular formula C30H34BrN3O and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990589
• Molecular Formula: C30H34BrN3O
• Molecular Weight: 532.53 g/mol
• Exact Mass: 531.19
• IUPAC Name: 3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cc(C)c(C)c(Cn2c(CCCCCNC(=O)c3cccc(Br)c3)nc3ccccc32)c1C
• InChI: InChI=1S/C30H34BrN3O/c1-20-17-21(2)23(4)26(22(20)3)19-34-28-14-8-7-13-27(28)33-29(34)15-6-5-9-16-32-30(35)24-11-10-12-25(31)18-24/h7-8,10-14,17-18H,5-6,9,15-16,19H2,1-4H3,(H,32,35)
• InChIKey: OEUGEPOJVBSFBH-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990589) is 3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cc(C)c(C)c(Cn2c(CCCCCNC(=O)c3cccc(Br)c3)nc3ccccc32)c1C.

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

The InChIKey is OEUGEPOJVBSFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O/c1-20-17-21(2)23(4)26(22(20)3)19-34-28-14-8-7-13-27(28)33-29(34)15-6-5-9-16-32-30(35)24-11-10-12-25(31)18-24/h7-8,10-14,17-18H,5-6,9,15-16,19H2,1-4H3,(H,32,35).

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

3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 532.53 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).