ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate

C15H16ClN3O3 — CID 8821600

IUPACethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C15H16ClN3O3/c1-3-22-15(21)11(7-17)8-18-9-14(20)19-13-6-4-5-12(16)10(13)2/h4-6,8,11H,3,9H2,1-2H3,(H,19,20)/b18-8+/t11-/m0/s1
InChIKeyVGCAQEHZDZIPGK-SXUYUPPPSA-N
MW321.76 g/mol
LogP2.36
Rot. Bonds6

About ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate

ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate (PubChem CID 8821600) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate
PubChem CID8821600
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/CC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C15H16ClN3O3/c1-3-22-15(21)11(7-17)8-18-9-14(20)19-13-6-4-5-12(16)10(13)2/h4-6,8,11H,3,9H2,1-2H3,(H,19,20)/b18-8+/t11-/m0/s1
InChIKeyVGCAQEHZDZIPGK-SXUYUPPPSA-N
XLogP2.36
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
CID 8812554
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-(3-chloro-2-methylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135758597
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
N-(3-chloro-2-methylphenyl)-N',N'-diethylpropanediamide
CID 108951094
N-(3-chloro-2-methylphenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955086
ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955120
N-(3-chloro-2-methylphenyl)-2-(2,3-dichloroanilino)acetamide
CID 33162844
N-(3-chloro-2-methylphenyl)-3-methoxybutanamide
CID 47091350

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate?
The IUPAC name of ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate (CID 8821600) is ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate.
What is the SMILES notation for ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate?
The canonical SMILES for ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate is CCOC(=O)[C@@H](C#N)/C=N/CC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate?
The InChIKey is VGCAQEHZDZIPGK-SXUYUPPPSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-22-15(21)11(7-17)8-18-9-14(20)19-13-6-4-5-12(16)10(13)2/h4-6,8,11H,3,9H2,1-2H3,(H,19,20)/b18-8+/t11-/m0/s1.
What are the key properties of ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate?
ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate has a molecular weight of 321.76 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate is sourced from PubChem (CID 8821600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).