ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate

C17H19N3O4 — CID 108519415

IUPACethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H19N3O4/c1-2-24-17(23)13-4-3-9-20(11-13)16(22)15(21)19-14-7-5-12(10-18)6-8-14/h5-8,13H,2-4,9,11H2,1H3,(H,19,21)
InChIKeyJIFXPYXQUQSZIX-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.30
Rot. Bonds3

About ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate

ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate (PubChem CID 108519415) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
PubChem CID108519415
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H19N3O4/c1-2-24-17(23)13-4-3-9-20(11-13)16(22)15(21)19-14-7-5-12(10-18)6-8-14/h5-8,13H,2-4,9,11H2,1H3,(H,19,21)
InChIKeyJIFXPYXQUQSZIX-UHFFFAOYSA-N
XLogP1.30
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate 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 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 43316014
ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
CID 2338003
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
ethyl 1-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108515542
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate
CID 108504242

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate (CID 108519415) is ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate?
The InChIKey is JIFXPYXQUQSZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-2-24-17(23)13-4-3-9-20(11-13)16(22)15(21)19-14-7-5-12(10-18)6-8-14/h5-8,13H,2-4,9,11H2,1H3,(H,19,21).
What are the key properties of ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 108519415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).