ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

C17H19ClN4O3 — CID 108831307

IUPACethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2cc(Cl)ccn2)CC1
InChIInChI=1S/C17H19ClN4O3/c1-2-25-17(24)12-4-7-22(8-5-12)16(23)13(10-19)11-21-15-9-14(18)3-6-20-15/h3,6,9,11-12H,2,4-5,7-8H2,1H3,(H,20,21)/b13-11-
InChIKeyQQGUIUZRHJCVRO-QBFSEMIESA-N
MW362.82 g/mol
LogP2.36
Rot. Bonds5

About ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831307) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831307
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Nameethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2cc(Cl)ccn2)CC1
InChIInChI=1S/C17H19ClN4O3/c1-2-25-17(24)12-4-7-22(8-5-12)16(23)13(10-19)11-21-15-9-14(18)3-6-20-15/h3,6,9,11-12H,2,4-5,7-8H2,1H3,(H,20,21)/b13-11-
InChIKeyQQGUIUZRHJCVRO-QBFSEMIESA-N
XLogP2.36
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]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-[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108830968
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831300
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831050
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
ethyl 1-(4-chloropyridine-2-carbonyl)piperidine-4-carboxylate
CID 43216980
ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831190
ethyl 1-[(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831229
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (CID 108831307) is ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2cc(Cl)ccn2)CC1.
What is the InChIKey of ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is QQGUIUZRHJCVRO-QBFSEMIESA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-2-25-17(24)12-4-7-22(8-5-12)16(23)13(10-19)11-21-15-9-14(18)3-6-20-15/h3,6,9,11-12H,2,4-5,7-8H2,1H3,(H,20,21)/b13-11-.
What are the key properties of ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 362.82 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).