N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide

C34H41N3O3 — CID 16993433

About N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide

N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide (PubChem CID 16993433) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
• PubChem CID: 16993433
• Molecular Formula: C34H41N3O3
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.31
• IUPAC Name: N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
• SMILES: C/C=C/c1ccc(OCCCCn2c(CCCCCNC(=O)Cc3ccccc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C34H41N3O3/c1-3-14-27-20-21-31(32(25-27)39-2)40-24-13-12-23-37-30-18-10-9-17-29(30)36-33(37)19-8-5-11-22-35-34(38)26-28-15-6-4-7-16-28/h3-4,6-7,9-10,14-18,20-21,25H,5,8,11-13,19,22-24,26H2,1-2H3,(H,35,38)/b14-3+
• InChIKey: AGQGGJKYWWPPBF-LZWSPWQCSA-N
• XLogP: 7.01
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?

The IUPAC name of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide (CID 16993433) is N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?

The canonical SMILES for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide is C/C=C/c1ccc(OCCCCn2c(CCCCCNC(=O)Cc3ccccc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?

The InChIKey is AGQGGJKYWWPPBF-LZWSPWQCSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-3-14-27-20-21-31(32(25-27)39-2)40-24-13-12-23-37-30-18-10-9-17-29(30)36-33(37)19-8-5-11-22-35-34(38)26-28-15-6-4-7-16-28/h3-4,6-7,9-10,14-18,20-21,25H,5,8,11-13,19,22-24,26H2,1-2H3,(H,35,38)/b14-3+.

What are the key properties of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?

N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide has a molecular weight of 539.72 g/mol, XLogP of 7.01, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide is sourced from PubChem (CID 16993433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).