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

C32H39N3O5 — CID 16991118

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

N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (PubChem CID 16991118) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16991118
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• SMILES: CCc1ccc(OCCn2c(CCCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C32H39N3O5/c1-5-23-14-16-25(17-15-23)40-20-19-35-27-12-9-8-11-26(27)34-30(35)13-7-6-10-18-33-32(36)24-21-28(37-2)31(39-4)29(22-24)38-3/h8-9,11-12,14-17,21-22H,5-7,10,13,18-20H2,1-4H3,(H,33,36)
• InChIKey: ADQVYFZBJOMZEH-UHFFFAOYSA-N
• XLogP: 5.85
• 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	5.85
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-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (CID 16991118) is N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is CCc1ccc(OCCn2c(CCCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)nc3ccccc32)cc1.

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

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

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

N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide has a molecular weight of 545.68 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16991118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).