[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate

C18H16N2O3 — CID 18075660

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
SMILESCC(NC(=O)COC(=O)c1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-13(15-7-3-2-4-8-15)20-17(21)12-23-18(22)16-9-5-6-14(10-16)11-19/h2-10,13H,12H2,1H3,(H,20,21)
InChIKeyQYDHCIMSAYXVLD-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.59
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate (PubChem CID 18075660) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
PubChem CID18075660
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
SMILESCC(NC(=O)COC(=O)c1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-13(15-7-3-2-4-8-15)20-17(21)12-23-18(22)16-9-5-6-14(10-16)11-19/h2-10,13H,12H2,1H3,(H,20,21)
InChIKeyQYDHCIMSAYXVLD-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate
CID 7454500
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
CID 7783953
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate (CID 18075660) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate is CC(NC(=O)COC(=O)c1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate?
The InChIKey is QYDHCIMSAYXVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13(15-7-3-2-4-8-15)20-17(21)12-23-18(22)16-9-5-6-14(10-16)11-19/h2-10,13H,12H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate has a molecular weight of 308.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate is sourced from PubChem (CID 18075660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).