N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C23H22ClFN2O3 — CID 92658417

IUPACN-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H22ClFN2O3/c1-28-22-9-5-17(11-23(22)29-2)13-26-27-14-18-12-19(24)6-10-21(18)30-15-16-3-7-20(25)8-4-16/h3-12,14,26H,13,15H2,1-2H3/b27-14-
InChIKeyWUPRNOOMNAGANS-VYYCAZPPSA-N
MW428.89 g/mol
LogP5.20
Rot. Bonds9

About N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 92658417) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID92658417
Molecular FormulaC23H22ClFN2O3
Molecular Weight428.89 g/mol
Exact Mass428.13
IUPAC NameN-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H22ClFN2O3/c1-28-22-9-5-17(11-23(22)29-2)13-26-27-14-18-12-19(24)6-10-21(18)30-15-16-3-7-20(25)8-4-16/h3-12,14,26H,13,15H2,1-2H3/b27-14-
InChIKeyWUPRNOOMNAGANS-VYYCAZPPSA-N
XLogP5.20
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 92658417) is N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CN/N=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is WUPRNOOMNAGANS-VYYCAZPPSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c1-28-22-9-5-17(11-23(22)29-2)13-26-27-14-18-12-19(24)6-10-21(18)30-15-16-3-7-20(25)8-4-16/h3-12,14,26H,13,15H2,1-2H3/b27-14-.
What are the key properties of N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 428.89 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 92658417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).