[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate

C17H14N2O3 — CID 2336020

IUPAC[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H14N2O3/c1-19(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-18)8-10-14/h2-10H,12H2,1H3
InChIKeyHXROGCGIEAOBKW-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.38
Rot. Bonds4

About [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate

[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2336020) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2336020
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H14N2O3/c1-19(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-18)8-10-14/h2-10H,12H2,1H3
InChIKeyHXROGCGIEAOBKW-UHFFFAOYSA-N
XLogP2.38
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate (CID 2336020) is [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate is CN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is HXROGCGIEAOBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-19(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-18)8-10-14/h2-10H,12H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2336020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).