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

C17H14N2O4 — CID 2626277

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H14N2O4/c1-22-15-8-3-2-7-14(15)19-16(20)11-23-17(21)13-6-4-5-12(9-13)10-18/h2-9H,11H2,1H3,(H,19,20)
InChIKeyQAWISYXMXWCUKU-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.36
Rot. Bonds5

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

[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2626277) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2626277
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H14N2O4/c1-22-15-8-3-2-7-14(15)19-16(20)11-23-17(21)13-6-4-5-12(9-13)10-18/h2-9H,11H2,1H3,(H,19,20)
InChIKeyQAWISYXMXWCUKU-UHFFFAOYSA-N
XLogP2.36
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
[2-(2-methoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860686
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-cyanobenzoate
CID 29338711
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 27917519
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate (CID 2626277) is [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate is COc1ccccc1NC(=O)COC(=O)c1cccc(C#N)c1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is QAWISYXMXWCUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-15-8-3-2-7-14(15)19-16(20)11-23-17(21)13-6-4-5-12(9-13)10-18/h2-9H,11H2,1H3,(H,19,20).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 310.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2626277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).