ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate

C13H15NO3 — CID 139336773

IUPACethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate
SMILES[H]/N=C(/C(=O)Cc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)12(14)11(15)8-10-6-4-9(2)5-7-10/h4-7,14H,3,8H2,1-2H3/b14-12-
InChIKeyKNWYVKIRINNUQG-OWBHPGMISA-N
MW233.27 g/mol
LogP1.69
Rot. Bonds5

About ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate

ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate (PubChem CID 139336773) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate
PubChem CID139336773
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate
SMILES[H]/N=C(/C(=O)Cc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)12(14)11(15)8-10-6-4-9(2)5-7-10/h4-7,14H,3,8H2,1-2H3/b14-12-
InChIKeyKNWYVKIRINNUQG-OWBHPGMISA-N
XLogP1.69
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate 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 2-hydroxyimino-3-(4-methylphenyl)propanoate
CID 142461557
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl (3Z)-3-hydrazinylidene-2-imino-3-phenylpropanoate
CID 142279990
2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
CID 165357218
ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate
CID 122227950
3-amino-3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 116592721
bromomethane;ethane;ethyl 2-iminopropanoate;toluene
CID 142411253
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 2-(4-methanimidoylphenyl)acetate
CID 86679361
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate (CID 139336773) is ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate is [H]/N=C(/C(=O)Cc1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate?
The InChIKey is KNWYVKIRINNUQG-OWBHPGMISA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)12(14)11(15)8-10-6-4-9(2)5-7-10/h4-7,14H,3,8H2,1-2H3/b14-12-.
What are the key properties of ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate?
ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate has a molecular weight of 233.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate is sourced from PubChem (CID 139336773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).