3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

C32H39N3O4 — CID 16991076

About 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991076) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991076
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: COc1cc(C(=O)NCCCCCc2nc3ccccc3n2Cc2c(C)cc(C)cc2C)cc(OC)c1OC
• InChI: InChI=1S/C32H39N3O4/c1-21-16-22(2)25(23(3)17-21)20-35-27-13-10-9-12-26(27)34-30(35)14-8-7-11-15-33-32(36)24-18-28(37-4)31(39-6)29(19-24)38-5/h9-10,12-13,16-19H,7-8,11,14-15,20H2,1-6H3,(H,33,36)
• InChIKey: ONQLGDXHWUHIRD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991076) is 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is COc1cc(C(=O)NCCCCCc2nc3ccccc3n2Cc2c(C)cc(C)cc2C)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is ONQLGDXHWUHIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-21-16-22(2)25(23(3)17-21)20-35-27-13-10-9-12-26(27)34-30(35)14-8-7-11-15-33-32(36)24-18-28(37-4)31(39-6)29(19-24)38-5/h9-10,12-13,16-19H,7-8,11,14-15,20H2,1-6H3,(H,33,36).

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

3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 529.68 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).