N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C22H20ClFN2O2 — CID 17245918

IUPACN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O2/c1-27-21-5-3-2-4-17(21)13-25-26-14-18-12-19(23)8-11-22(18)28-15-16-6-9-20(24)10-7-16/h2-12,14,25H,13,15H2,1H3/b26-14+
InChIKeyYXJQVCLQBCZQJU-VULFUBBASA-N
MW398.87 g/mol
LogP5.19
Rot. Bonds8

About N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245918) has the molecular formula C22H20ClFN2O2 and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245918
Molecular FormulaC22H20ClFN2O2
Molecular Weight398.87 g/mol
Exact Mass398.12
IUPAC NameN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O2/c1-27-21-5-3-2-4-17(21)13-25-26-14-18-12-19(23)8-11-22(18)28-15-16-6-9-20(24)10-7-16/h2-12,14,25H,13,15H2,1H3/b26-14+
InChIKeyYXJQVCLQBCZQJU-VULFUBBASA-N
XLogP5.19
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148134
N-[(Z)-(5-chloro-2-propoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148109
1-(2-methoxyphenyl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]methanamine
CID 29147383
N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169121
N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060225
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148370
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245650
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245640
(NE)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898054
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126326004
N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147731
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245961

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245918) is N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is YXJQVCLQBCZQJU-VULFUBBASA-N. The full InChI is InChI=1S/C22H20ClFN2O2/c1-27-21-5-3-2-4-17(21)13-25-26-14-18-12-19(23)8-11-22(18)28-15-16-6-9-20(24)10-7-16/h2-12,14,25H,13,15H2,1H3/b26-14+.
What are the key properties of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 398.87 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).