ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate

C18H17NO4 — CID 134849073

IUPACethyl 3-(N-benzylanilino)-2,3-dioxopropanoate
SMILESCCOC(=O)C(=O)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-2-23-18(22)16(20)17(21)19(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyVHNDGUIABHSOIZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.35
Rot. Bonds6

About ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate

ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate (PubChem CID 134849073) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate.

Molecular Properties

Compound Nameethyl 3-(N-benzylanilino)-2,3-dioxopropanoate
PubChem CID134849073
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl 3-(N-benzylanilino)-2,3-dioxopropanoate
SMILESCCOC(=O)C(=O)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-2-23-18(22)16(20)17(21)19(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyVHNDGUIABHSOIZ-UHFFFAOYSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate 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

ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate
CID 122227950
ethyl (2Z)-2-[benzyl(phenyl)hydrazinylidene]-2-chloroacetate
CID 12857757
N'-benzyl-N,N-diethyl-N'-phenylpropanediamide
CID 108951133
2-amino-N-[(4-ethylphenyl)methyl]-N-phenylacetamide
CID 39367115
3-amino-N-benzyl-N-phenylbutanamide
CID 61260730
diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
CID 101383040
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
(2R)-2-amino-N-benzyl-N-phenylpropanamide
CID 54996061
N,N'-dibenzyl-N-ethyl-N'-phenylpropanediamide
CID 108947400
N-benzyl-2-(3-methylphenoxy)-N-phenylacetamide
CID 112977258
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate?
The IUPAC name of ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate (CID 134849073) is ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate.
What is the SMILES notation for ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate?
The canonical SMILES for ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate is CCOC(=O)C(=O)C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate?
The InChIKey is VHNDGUIABHSOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-23-18(22)16(20)17(21)19(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate?
ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate has a molecular weight of 311.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate is sourced from PubChem (CID 134849073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).