[2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate

C20H21NO4 — CID 4157667

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1cccc(C(C)=O)c1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-18(15-8-5-4-6-9-15)20(24)25-13-19(23)21-17-11-7-10-16(12-17)14(2)22/h4-12,18H,3,13H2,1-2H3,(H,21,23)
InChIKeyAZMSWEONDRGBHC-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.56
Rot. Bonds7

About [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate

[2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate (PubChem CID 4157667) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
PubChem CID4157667
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1cccc(C(C)=O)c1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-18(15-8-5-4-6-9-15)20(24)25-13-19(23)21-17-11-7-10-16(12-17)14(2)22/h4-12,18H,3,13H2,1-2H3,(H,21,23)
InChIKeyAZMSWEONDRGBHC-UHFFFAOYSA-N
XLogP3.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate 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-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate (CID 4157667) is [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)Nc1cccc(C(C)=O)c1)c1ccccc1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is AZMSWEONDRGBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-18(15-8-5-4-6-9-15)20(24)25-13-19(23)21-17-11-7-10-16(12-17)14(2)22/h4-12,18H,3,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate?
[2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 339.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 4157667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).