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

C27H35N3O3 — CID 16988032

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

N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide (PubChem CID 16988032) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide
• PubChem CID: 16988032
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide
• SMILES: C=CCc1ccc(OCCn2c(CCCCCNC(=O)CC)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C27H35N3O3/c1-4-11-21-15-16-24(25(20-21)32-3)33-19-18-30-23-13-9-8-12-22(23)29-26(30)14-7-6-10-17-28-27(31)5-2/h4,8-9,12-13,15-16,20H,1,5-7,10-11,14,17-19H2,2-3H3,(H,28,31)
• InChIKey: GVYXRLJZCSXSFL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]propanamide?

The IUPAC name of N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide (CID 16988032) is N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide.

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

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

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

The InChIKey is GVYXRLJZCSXSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-11-21-15-16-24(25(20-21)32-3)33-19-18-30-23-13-9-8-12-22(23)29-26(30)14-7-6-10-17-28-27(31)5-2/h4,8-9,12-13,15-16,20H,1,5-7,10-11,14,17-19H2,2-3H3,(H,28,31).

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

N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide has a molecular weight of 449.60 g/mol, XLogP of 5.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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]propanamide is sourced from PubChem (CID 16988032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).