methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate

C13H18ClN3O2 — CID 90781958

IUPACmethyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate
SMILESCCN(/N=C(/C)c1cc(Cl)ccc1NC)C(=O)OC
InChIInChI=1S/C13H18ClN3O2/c1-5-17(13(18)19-4)16-9(2)11-8-10(14)6-7-12(11)15-3/h6-8,15H,5H2,1-4H3/b16-9-
InChIKeyYTZFAGBFQQYOHG-SXGWCWSVSA-N
MW283.76 g/mol
LogP3.19
Rot. Bonds4

About methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate

methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate (PubChem CID 90781958) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate
PubChem CID90781958
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Namemethyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate
SMILESCCN(/N=C(/C)c1cc(Cl)ccc1NC)C(=O)OC
InChIInChI=1S/C13H18ClN3O2/c1-5-17(13(18)19-4)16-9(2)11-8-10(14)6-7-12(11)15-3/h6-8,15H,5H2,1-4H3/b16-9-
InChIKeyYTZFAGBFQQYOHG-SXGWCWSVSA-N
XLogP3.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.19
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

ethyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate
CID 90693030
4-chloro-2-[(Z)-N-(4-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 91291692
4-chloro-2-[(E)-N-(N-ethyl-4-methylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987825
4-chloro-N-[(E)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-methylbenzamide
CID 58987672
3,4-dichloro-N-[(E)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylaniline
CID 58987820
4-chloro-2-[(Z)-N-(4-chloro-N-methylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 90885434
4-chloro-2-[(E)-N-(3,5-dichloro-N-methylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987806
4-chloro-N-methyl-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
CID 58987656
5-chloro-N-ethyl-N-(2-methoxyethyl)-2-(methylamino)benzamide
CID 55046766
4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987753
4-chloro-2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987688
2,3-dichloro-N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-methylaniline
CID 90742179

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate?
The IUPAC name of methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate (CID 90781958) is methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate.
What is the SMILES notation for methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate?
The canonical SMILES for methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate is CCN(/N=C(/C)c1cc(Cl)ccc1NC)C(=O)OC.
What is the InChIKey of methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate?
The InChIKey is YTZFAGBFQQYOHG-SXGWCWSVSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-5-17(13(18)19-4)16-9(2)11-8-10(14)6-7-12(11)15-3/h6-8,15H,5H2,1-4H3/b16-9-.
What are the key properties of methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate?
methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate has a molecular weight of 283.76 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate is sourced from PubChem (CID 90781958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).