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

C20H21NO4 — CID 3676896

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1ccccc1C(C)=O)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-16(15-9-5-4-6-10-15)20(24)25-13-19(23)21-18-12-8-7-11-17(18)14(2)22/h4-12,16H,3,13H2,1-2H3,(H,21,23)
InChIKeyGMWPYJMAQFKQNG-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.56
Rot. Bonds7

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

[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate (PubChem CID 3676896) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
PubChem CID3676896
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1ccccc1C(C)=O)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-16(15-9-5-4-6-10-15)20(24)25-13-19(23)21-18-12-8-7-11-17(18)14(2)22/h4-12,16H,3,13H2,1-2H3,(H,21,23)
InChIKeyGMWPYJMAQFKQNG-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

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Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336461
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9229972
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2401077
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811497
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2089813
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4649924
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-oxo-2-(2-phenylethylamino)ethyl] (2R)-2-phenylbutanoate
CID 7811561
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9230008

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate (CID 3676896) is [2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)Nc1ccccc1C(C)=O)c1ccccc1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is GMWPYJMAQFKQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-16(15-9-5-4-6-10-15)20(24)25-13-19(23)21-18-12-8-7-11-17(18)14(2)22/h4-12,16H,3,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate?
[2-(2-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-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 3676896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).