ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate

C15H19N3O2 — CID 22227900

IUPACethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)11-5-7-18(8-6-11)14-4-3-13(17)9-12(14)10-16/h3-4,9,11H,2,5-8,17H2,1H3
InChIKeyKIUALFDOCCZYMV-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.92
Rot. Bonds3

About ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate

ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate (PubChem CID 22227900) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
PubChem CID22227900
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)11-5-7-18(8-6-11)14-4-3-13(17)9-12(14)10-16/h3-4,9,11H,2,5-8,17H2,1H3
InChIKeyKIUALFDOCCZYMV-UHFFFAOYSA-N
XLogP1.92
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-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-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 61296551
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate
CID 168628201
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
CID 61116886
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate (CID 22227900) is ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(N)cc2C#N)CC1.
What is the InChIKey of ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate?
The InChIKey is KIUALFDOCCZYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-20-15(19)11-5-7-18(8-6-11)14-4-3-13(17)9-12(14)10-16/h3-4,9,11H,2,5-8,17H2,1H3.
What are the key properties of ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate?
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 22227900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).