N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide

C32H39N3O5 — CID 16991103

About N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide

N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (PubChem CID 16991103) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16991103
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCOc2cc(C)ccc2C)cc(OC)c1OC
• InChI: InChI=1S/C32H39N3O5/c1-22-14-15-23(2)27(19-22)40-18-17-35-26-12-9-8-11-25(26)34-30(35)13-7-6-10-16-33-32(36)24-20-28(37-3)31(39-5)29(21-24)38-4/h8-9,11-12,14-15,19-21H,6-7,10,13,16-18H2,1-5H3,(H,33,36)
• InChIKey: AVYIYMVZXWQYDR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.90
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 N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (CID 16991103) is N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCOc2cc(C)ccc2C)cc(OC)c1OC.

What is the InChIKey of N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The InChIKey is AVYIYMVZXWQYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-22-14-15-23(2)27(19-22)40-18-17-35-26-12-9-8-11-25(26)34-30(35)13-7-6-10-16-33-32(36)24-20-28(37-3)31(39-5)29(21-24)38-4/h8-9,11-12,14-15,19-21H,6-7,10,13,16-18H2,1-5H3,(H,33,36).

What are the key properties of N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide has a molecular weight of 545.68 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16991103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).