[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate

C13H14N2O4 — CID 2564011

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H14N2O4/c1-2-18-9-13(17)19-8-12(16)15-11-6-4-3-5-10(11)7-14/h3-6H,2,8-9H2,1H3,(H,15,16)
InChIKeyGAAIVSAPLSYWRK-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.08
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate

[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate (PubChem CID 2564011) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
PubChem CID2564011
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H14N2O4/c1-2-18-9-13(17)19-8-12(16)15-11-6-4-3-5-10(11)7-14/h3-6H,2,8-9H2,1H3,(H,15,16)
InChIKeyGAAIVSAPLSYWRK-UHFFFAOYSA-N
XLogP1.08
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9317763
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903860
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
N-(4-amino-2-cyanophenyl)-2-ethoxyacetamide
CID 43548887
ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
CID 62011415
[2-(2-cyanoanilino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772960
[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128199

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate (CID 2564011) is [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate is CCOCC(=O)OCC(=O)Nc1ccccc1C#N.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The InChIKey is GAAIVSAPLSYWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-18-9-13(17)19-8-12(16)15-11-6-4-3-5-10(11)7-14/h3-6H,2,8-9H2,1H3,(H,15,16).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate has a molecular weight of 262.26 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate is sourced from PubChem (CID 2564011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).