diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate

C19H20N2O4 — CID 3016146

IUPACdiethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(-c2ccncc2)c1)C(=O)OCC
InChIInChI=1S/C19H20N2O4/c1-3-24-18(22)17(19(23)25-4-2)13-21-16-7-5-6-15(12-16)14-8-10-20-11-9-14/h5-13,21H,3-4H2,1-2H3
InChIKeyYCVBJXPHYHMMRG-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.17
Rot. Bonds7

About diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate

diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate (PubChem CID 3016146) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate
PubChem CID3016146
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namediethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(-c2ccncc2)c1)C(=O)OCC
InChIInChI=1S/C19H20N2O4/c1-3-24-18(22)17(19(23)25-4-2)13-21-16-7-5-6-15(12-16)14-8-10-20-11-9-14/h5-13,21H,3-4H2,1-2H3
InChIKeyYCVBJXPHYHMMRG-UHFFFAOYSA-N
XLogP3.17
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate 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

diethyl 2-{[5-methyl-2-(1H-pyrrol-1-yl)anilino]methylidene}malonate
CID 2797000
1,3-Diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate
CID 2313092
Dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate
CID 6537507
Diethyl (((3-(2,6-dimethyl-4-pyridinyl)-4-fluorophenyl)amino)methylene)propanedioate
CID 128574
1,3-Diethyl 2-{[(quinolin-8-yl)amino]methylidene}propanedioate
CID 336092
Diethyl (((3-(2,6-dimethyl-4-pyridyl)phenyl)amino)methylene)malonate
CID 3016151
ethyl 6-oxo-2-(4-pyridin-4-ylanilino)-1H-pyrimidine-5-carboxylate
CID 89880291
2-Propenoic acid, 2-(((4-methylphenyl)amino)carbonyl)-3-(4-pyridinylamino)-, ethyl ester, (E)-
CID 3075174
Diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate
CID 2797064
(Z)-3-ethoxy-N-(3-pyridin-3-ylphenyl)prop-2-enamide
CID 44317710
1,3-Diethyl 2-{[(pyridin-4-yl)amino]methylidene}propanedioate
CID 1997934
Diethyl {[(pyridin-4-ylcarbonothioyl)amino]methylene}malonate
CID 3004565

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate (CID 3016146) is diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(-c2ccncc2)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate?
The InChIKey is YCVBJXPHYHMMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-3-24-18(22)17(19(23)25-4-2)13-21-16-7-5-6-15(12-16)14-8-10-20-11-9-14/h5-13,21H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate?
diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate has a molecular weight of 340.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-pyridin-4-ylanilino)methylidene]propanedioate is sourced from PubChem (CID 3016146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).