[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate

C21H23NO4 — CID 16540185

IUPAC[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
SMILESCCCCC(=O)OC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-4-13-19(24)26-20(16-9-6-5-7-10-16)21(25)22-18-12-8-11-17(14-18)15(2)23/h5-12,14,20H,3-4,13H2,1-2H3,(H,22,25)
InChIKeyWFPKIAXCVAUGHJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.30
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate

[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate (PubChem CID 16540185) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
PubChem CID16540185
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
SMILESCCCCC(=O)OC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-4-13-19(24)26-20(16-9-6-5-7-10-16)21(25)22-18-12-8-11-17(14-18)15(2)23/h5-12,14,20H,3-4,13H2,1-2H3,(H,22,25)
InChIKeyWFPKIAXCVAUGHJ-UHFFFAOYSA-N
XLogP4.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7980213
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 4104729
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011293
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789739
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 2342428
N-(3-acetylphenyl)-2-phenylpentanamide
CID 43009729
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 16528316
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(1R)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-3-methylbenzoate
CID 8814152
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 16570945

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate (CID 16540185) is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate is CCCCC(=O)OC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate?
The InChIKey is WFPKIAXCVAUGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-4-13-19(24)26-20(16-9-6-5-7-10-16)21(25)22-18-12-8-11-17(14-18)15(2)23/h5-12,14,20H,3-4,13H2,1-2H3,(H,22,25).
What are the key properties of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate?
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate has a molecular weight of 353.42 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate is sourced from PubChem (CID 16540185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).