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

C17H17Cl3N2O2 — CID 19060280

IUPACN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCCOc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C17H17Cl3N2O2/c1-3-24-17-15(20)7-11(8-16(17)23-2)9-21-22-10-12-13(18)5-4-6-14(12)19/h4-9,22H,3,10H2,1-2H3/b21-9+
InChIKeyQZKAYWSZDUBSML-ZVBGSRNCSA-N
MW387.69 g/mol
LogP5.18
Rot. Bonds7

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

N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19060280) has the molecular formula C17H17Cl3N2O2 and a molecular weight of 387.69 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19060280
Molecular FormulaC17H17Cl3N2O2
Molecular Weight387.69 g/mol
Exact Mass386.04
IUPAC NameN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCCOc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C17H17Cl3N2O2/c1-3-24-17-15(20)7-11(8-16(17)23-2)9-21-22-10-12-13(18)5-4-6-14(12)19/h4-9,22H,3,10H2,1-2H3/b21-9+
InChIKeyQZKAYWSZDUBSML-ZVBGSRNCSA-N
XLogP5.18
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.69
LogP ≤ 55.18
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-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059999
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]ethanol
CID 110840069
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060330
N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060327
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839808
3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 19060332
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148265
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059948
4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135609871
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169228
4-[(Z)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-2-iodo-6-methoxyphenol
CID 136822584
1-(2,6-dichlorophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]methanamine
CID 19059891

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19060280) is N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine is CCOc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC.
What is the InChIKey of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is QZKAYWSZDUBSML-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H17Cl3N2O2/c1-3-24-17-15(20)7-11(8-16(17)23-2)9-21-22-10-12-13(18)5-4-6-14(12)19/h4-9,22H,3,10H2,1-2H3/b21-9+.
What are the key properties of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 387.69 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19060280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).