N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide

C32H37N3O4 — CID 16992892

About N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide

N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide (PubChem CID 16992892) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide
• PubChem CID: 16992892
• Molecular Formula: C32H37N3O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.28
• IUPAC Name: N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide
• SMILES: C=CCc1ccc(OCCn2c(CCCCCNC(=O)COc3ccccc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H37N3O4/c1-3-12-25-18-19-29(30(23-25)37-2)38-22-21-35-28-16-10-9-15-27(28)34-31(35)17-8-5-11-20-33-32(36)24-39-26-13-6-4-7-14-26/h3-4,6-7,9-10,13-16,18-19,23H,1,5,8,11-12,17,20-22,24H2,2H3,(H,33,36)
• InChIKey: XHNZKJGIYYJXNL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide?

The IUPAC name of N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide (CID 16992892) is N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide?

The canonical SMILES for N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide is C=CCc1ccc(OCCn2c(CCCCCNC(=O)COc3ccccc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide?

The InChIKey is XHNZKJGIYYJXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-3-12-25-18-19-29(30(23-25)37-2)38-22-21-35-28-16-10-9-15-27(28)34-31(35)17-8-5-11-20-33-32(36)24-39-26-13-6-4-7-14-26/h3-4,6-7,9-10,13-16,18-19,23H,1,5,8,11-12,17,20-22,24H2,2H3,(H,33,36).

What are the key properties of N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide?

N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide has a molecular weight of 527.67 g/mol, XLogP of 5.76, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide is sourced from PubChem (CID 16992892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).