3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

C30H35N3O — CID 16990280

About 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990280) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990280
• Molecular Formula: C30H35N3O
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.28
• IUPAC Name: 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C30H35N3O/c1-22(2)25-17-15-24(16-18-25)21-33-28-13-7-6-12-27(28)32-29(33)14-5-4-8-19-31-30(34)26-11-9-10-23(3)20-26/h6-7,9-13,15-18,20,22H,4-5,8,14,19,21H2,1-3H3,(H,31,34)
• InChIKey: ZUEZEKZDVHXKKB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	6.66
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-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990280) is 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(C(C)C)cc2)c1.

What is the InChIKey of 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is ZUEZEKZDVHXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-22(2)25-17-15-24(16-18-25)21-33-28-13-7-6-12-27(28)32-29(33)14-5-4-8-19-31-30(34)26-11-9-10-23(3)20-26/h6-7,9-13,15-18,20,22H,4-5,8,14,19,21H2,1-3H3,(H,31,34).

What are the key properties of 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 453.63 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).