N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

C24H23Cl3N2O2 — CID 19060330

IUPACN-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H23Cl3N2O2/c1-3-30-23-12-18(13-28-29-14-19-20(25)5-4-6-21(19)26)11-22(27)24(23)31-15-17-9-7-16(2)8-10-17/h4-13,29H,3,14-15H2,1-2H3/b28-13+
InChIKeyCNHNPSYAWPSZPS-XODNFHPESA-N
MW477.82 g/mol
LogP7.06
Rot. Bonds9

About N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19060330) has the molecular formula C24H23Cl3N2O2 and a molecular weight of 477.82 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19060330
Molecular FormulaC24H23Cl3N2O2
Molecular Weight477.82 g/mol
Exact Mass476.08
IUPAC NameN-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H23Cl3N2O2/c1-3-30-23-12-18(13-28-29-14-19-20(25)5-4-6-21(19)26)11-22(27)24(23)31-15-17-9-7-16(2)8-10-17/h4-13,29H,3,14-15H2,1-2H3/b28-13+
InChIKeyCNHNPSYAWPSZPS-XODNFHPESA-N
XLogP7.06
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.82
LogP ≤ 57.06
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-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060327
3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 19060332
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059999
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060280
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148370
N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169220
4-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148378
ethyl N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 3793658
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320266
4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135609871
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059948

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19060330) is N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is CNHNPSYAWPSZPS-XODNFHPESA-N. The full InChI is InChI=1S/C24H23Cl3N2O2/c1-3-30-23-12-18(13-28-29-14-19-20(25)5-4-6-21(19)26)11-22(27)24(23)31-15-17-9-7-16(2)8-10-17/h4-13,29H,3,14-15H2,1-2H3/b28-13+.
What are the key properties of N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 477.82 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19060330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).