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

C19H17Cl3N2O2 — CID 19059999

IUPACN-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESC#CCOc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC
InChIInChI=1S/C19H17Cl3N2O2/c1-3-8-26-19-17(22)9-13(10-18(19)25-4-2)11-23-24-12-14-15(20)6-5-7-16(14)21/h1,5-7,9-11,24H,4,8,12H2,2H3/b23-11+
InChIKeyZOYFEJGXRSYOMZ-FOKLQQMPSA-N
MW411.72 g/mol
LogP5.18
Rot. Bonds8

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

N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19059999) has the molecular formula C19H17Cl3N2O2 and a molecular weight of 411.72 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19059999
Molecular FormulaC19H17Cl3N2O2
Molecular Weight411.72 g/mol
Exact Mass410.04
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESC#CCOc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC
InChIInChI=1S/C19H17Cl3N2O2/c1-3-8-26-19-17(22)9-13(10-18(19)25-4-2)11-23-24-12-14-15(20)6-5-7-16(14)21/h1,5-7,9-11,24H,4,8,12H2,2H3/b23-11+
InChIKeyZOYFEJGXRSYOMZ-FOKLQQMPSA-N
XLogP5.18
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060280
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
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 124581265
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
4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135609871
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148451
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 3553064
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 4026318
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline
CID 4198764

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19059999) is N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine is C#CCOc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is ZOYFEJGXRSYOMZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H17Cl3N2O2/c1-3-8-26-19-17(22)9-13(10-18(19)25-4-2)11-23-24-12-14-15(20)6-5-7-16(14)21/h1,5-7,9-11,24H,4,8,12H2,2H3/b23-11+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 411.72 g/mol, XLogP of 5.18, 8 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-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19059999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).