N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C25H26ClFN2O4 — CID 133169220

About N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 133169220) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
• PubChem CID: 133169220
• Molecular Formula: C25H26ClFN2O4
• Molecular Weight: 472.94 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
• SMILES: CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H26ClFN2O4/c1-4-32-24-13-19(11-21(26)25(24)33-16-17-5-8-20(27)9-6-17)15-29-28-14-18-7-10-22(30-2)23(12-18)31-3/h5-13,15,28H,4,14,16H2,1-3H3/b29-15+
• InChIKey: IRWUITQQYMGPQR-WKULSOCRSA-N
• XLogP: 5.60
• TPSA: 61.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.94
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?

The IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 133169220) is N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

What is the SMILES notation for N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?

The canonical SMILES for N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(F)cc1.

What is the InChIKey of N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?

The InChIKey is IRWUITQQYMGPQR-WKULSOCRSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c1-4-32-24-13-19(11-21(26)25(24)33-16-17-5-8-20(27)9-6-17)15-29-28-14-18-7-10-22(30-2)23(12-18)31-3/h5-13,15,28H,4,14,16H2,1-3H3/b29-15+.

What are the key properties of N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?

N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 472.94 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 133169220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).