[2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate

C18H16N2O3 — CID 2337931

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C18H16N2O3/c19-12-15-8-4-5-9-16(15)20-17(21)13-23-18(22)11-10-14-6-2-1-3-7-14/h1-9H,10-11,13H2,(H,20,21)
InChIKeyIUCFFYCZJVQQEG-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.67
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate

[2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 2337931) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID2337931
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C18H16N2O3/c19-12-15-8-4-5-9-16(15)20-17(21)13-23-18(22)11-10-14-6-2-1-3-7-14/h1-9H,10-11,13H2,(H,20,21)
InChIKeyIUCFFYCZJVQQEG-UHFFFAOYSA-N
XLogP2.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate (CID 2337931) is [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate is N#Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is IUCFFYCZJVQQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c19-12-15-8-4-5-9-16(15)20-17(21)13-23-18(22)11-10-14-6-2-1-3-7-14/h1-9H,10-11,13H2,(H,20,21).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate?
[2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 308.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 2337931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).