ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate

C20H21NO4 — CID 2899809

IUPACethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C20H21NO4/c1-3-25-20(24)18(13-15-7-5-4-6-8-15)19(23)21-17-11-9-16(10-12-17)14(2)22/h4-12,18H,3,13H2,1-2H3,(H,21,23)
InChIKeyJMOGCBKORTTXSU-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.25
Rot. Bonds7

About ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate

ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate (PubChem CID 2899809) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
PubChem CID2899809
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C20H21NO4/c1-3-25-20(24)18(13-15-7-5-4-6-8-15)19(23)21-17-11-9-16(10-12-17)14(2)22/h4-12,18H,3,13H2,1-2H3,(H,21,23)
InChIKeyJMOGCBKORTTXSU-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
ethyl (2R)-2-benzyl-3-(2-methylanilino)-3-oxopropanoate
CID 2288463
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110
ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 2836856
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate (CID 2899809) is ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate?
The InChIKey is JMOGCBKORTTXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-25-20(24)18(13-15-7-5-4-6-8-15)19(23)21-17-11-9-16(10-12-17)14(2)22/h4-12,18H,3,13H2,1-2H3,(H,21,23).
What are the key properties of ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate?
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate has a molecular weight of 339.39 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate is sourced from PubChem (CID 2899809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).