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

C29H37N3O3 — CID 16992299

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

N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide (PubChem CID 16992299) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• PubChem CID: 16992299
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(/C=C/C)cc1OC
• InChI: InChI=1S/C29H37N3O3/c1-4-13-23-17-18-26(27(22-23)34-3)35-21-12-11-20-32-25-15-9-8-14-24(25)31-28(32)16-7-6-10-19-30-29(33)5-2/h4-5,8-9,13-15,17-18,22H,2,6-7,10-12,16,19-21H2,1,3H3,(H,30,33)/b13-4+
• InChIKey: CUDNFPIPBWCPIO-YIXHJXPBSA-N
• XLogP: 5.95
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.95
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-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The IUPAC name of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide (CID 16992299) is N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide is C=CC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(/C=C/C)cc1OC.

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

The InChIKey is CUDNFPIPBWCPIO-YIXHJXPBSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-4-13-23-17-18-26(27(22-23)34-3)35-21-12-11-20-32-25-15-9-8-14-24(25)31-28(32)16-7-6-10-19-30-29(33)5-2/h4-5,8-9,13-15,17-18,22H,2,6-7,10-12,16,19-21H2,1,3H3,(H,30,33)/b13-4+.

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

N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide has a molecular weight of 475.63 g/mol, XLogP of 5.95, 15 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]prop-2-enamide is sourced from PubChem (CID 16992299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).