N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C26H31N3O3 — CID 16970186

About N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16970186) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
• PubChem CID: 16970186
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NC(C)c1nc2ccccc2n1CCCOc1ccc(/C=C/C)cc1OC
• InChI: InChI=1S/C26H31N3O3/c1-6-10-20-13-14-23(24(17-20)31-5)32-16-9-15-29-22-12-8-7-11-21(22)28-25(29)19(4)27-26(30)18(2)3/h6-8,10-14,17,19H,2,9,15-16H2,1,3-5H3,(H,27,30)/b10-6+
• InChIKey: BWHJSBDYVPIWEV-UXBLZVDNSA-N
• XLogP: 5.30
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.30
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

The IUPAC name of N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16970186) is N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(C)c1nc2ccccc2n1CCCOc1ccc(/C=C/C)cc1OC.

What is the InChIKey of N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

The InChIKey is BWHJSBDYVPIWEV-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-6-10-20-13-14-23(24(17-20)31-5)32-16-9-15-29-22-12-8-7-11-21(22)28-25(29)19(4)27-26(30)18(2)3/h6-8,10-14,17,19H,2,9,15-16H2,1,3-5H3,(H,27,30)/b10-6+.

What are the key properties of N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 433.55 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16970186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).