[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate

C18H16N2O3 — CID 7454911

IUPAC[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H16N2O3/c1-2-14-7-3-4-9-16(14)20-17(21)12-23-18(22)15-8-5-6-13(10-15)11-19/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyXTXYIKZFGMLUJY-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.92
Rot. Bonds5

About [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate

[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 7454911) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID7454911
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H16N2O3/c1-2-14-7-3-4-9-16(14)20-17(21)12-23-18(22)15-8-5-6-13(10-15)11-19/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyXTXYIKZFGMLUJY-UHFFFAOYSA-N
XLogP2.92
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277
[2-(2-ethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7483736
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302
propyl 3-cyanobenzoate
CID 43389575
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-(2-ethylanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010557
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18127908
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 30388748

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate (CID 7454911) is [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate is CCc1ccccc1NC(=O)COC(=O)c1cccc(C#N)c1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is XTXYIKZFGMLUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-14-7-3-4-9-16(14)20-17(21)12-23-18(22)15-8-5-6-13(10-15)11-19/h3-10H,2,12H2,1H3,(H,20,21).
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate?
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 308.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 7454911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).