[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate

C18H16N2O4 — CID 2626294

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O4/c1-2-23-16-8-6-15(7-9-16)20-17(21)12-24-18(22)14-5-3-4-13(10-14)11-19/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyVZMIBTYBICATLK-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.75
Rot. Bonds6

About [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate

[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2626294) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2626294
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O4/c1-2-23-16-8-6-15(7-9-16)20-17(21)12-24-18(22)14-5-3-4-13(10-14)11-19/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyVZMIBTYBICATLK-UHFFFAOYSA-N
XLogP2.75
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
3-O-[2-(4-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860632
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273984
[2-(4-ethoxyanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211928
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-(4-ethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 649387
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577
propyl 3-cyanobenzoate
CID 43389575
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate (CID 2626294) is [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate is CCOc1ccc(NC(=O)COC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is VZMIBTYBICATLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-23-16-8-6-15(7-9-16)20-17(21)12-24-18(22)14-5-3-4-13(10-14)11-19/h3-10H,2,12H2,1H3,(H,20,21).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 324.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2626294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).