N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide

C29H39N3O — CID 16988970

About N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide

N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide (PubChem CID 16988970) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
• PubChem CID: 16988970
• Molecular Formula: C29H39N3O
• Molecular Weight: 445.65 g/mol
• Exact Mass: 445.31
• IUPAC Name: N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
• SMILES: Cc1cc(C)c(Cn2c(CCCCCNC(=O)C3CCCCC3)nc3ccccc32)c(C)c1
• InChI: InChI=1S/C29H39N3O/c1-21-18-22(2)25(23(3)19-21)20-32-27-15-10-9-14-26(27)31-28(32)16-8-5-11-17-30-29(33)24-12-6-4-7-13-24/h9-10,14-15,18-19,24H,4-8,11-13,16-17,20H2,1-3H3,(H,30,33)
• InChIKey: YQFGJHJGPPIWEH-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.65
LogP ≤ 5	6.42
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 N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide (CID 16988970) is N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide is Cc1cc(C)c(Cn2c(CCCCCNC(=O)C3CCCCC3)nc3ccccc32)c(C)c1.

What is the InChIKey of N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The InChIKey is YQFGJHJGPPIWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c1-21-18-22(2)25(23(3)19-21)20-32-27-15-10-9-14-26(27)31-28(32)16-8-5-11-17-30-29(33)24-12-6-4-7-13-24/h9-10,14-15,18-19,24H,4-8,11-13,16-17,20H2,1-3H3,(H,30,33).

What are the key properties of N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide has a molecular weight of 445.65 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide is sourced from PubChem (CID 16988970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).