3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

C32H39N3O5 — CID 16991144

About 3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991144) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991144
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: 3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccc(C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C32H39N3O5/c1-23-14-16-25(17-15-23)40-20-10-19-35-27-12-8-7-11-26(27)34-30(35)13-6-5-9-18-33-32(36)24-21-28(37-2)31(39-4)29(22-24)38-3/h7-8,11-12,14-17,21-22H,5-6,9-10,13,18-20H2,1-4H3,(H,33,36)
• InChIKey: NEUDRKWPPNPJLJ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991144) is 3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccc(C)cc2)cc(OC)c1OC.

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

The InChIKey is NEUDRKWPPNPJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-23-14-16-25(17-15-23)40-20-10-19-35-27-12-8-7-11-26(27)34-30(35)13-6-5-9-18-33-32(36)24-21-28(37-2)31(39-4)29(22-24)38-3/h7-8,11-12,14-17,21-22H,5-6,9-10,13,18-20H2,1-4H3,(H,33,36).

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

3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 545.68 g/mol, XLogP of 5.98, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).