ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate

C22H24N4O4 — CID 108843076

IUPACethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)CC1
InChIInChI=1S/C22H24N4O4/c1-2-30-22(29)26-11-9-16(10-12-26)24-14-15(13-23)21(28)25-19-7-3-6-18-17(19)5-4-8-20(18)27/h3-8,14,16,24,27H,2,9-12H2,1H3,(H,25,28)/b15-14-
InChIKeyBUPHOVKWVKSXBY-PFONDFGASA-N
MW408.46 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate

ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 108843076) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID108843076
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)CC1
InChIInChI=1S/C22H24N4O4/c1-2-30-22(29)26-11-9-16(10-12-26)24-14-15(13-23)21(28)25-19-7-3-6-18-17(19)5-4-8-20(18)27/h3-8,14,16,24,27H,2,9-12H2,1H3,(H,25,28)/b15-14-
InChIKeyBUPHOVKWVKSXBY-PFONDFGASA-N
XLogP3.10
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.10
H-Bond Donors ≤ 53
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 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-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 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108821167
ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108839770
ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108833075
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843062
ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108832704
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843039
tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate
CID 108857335
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843063
ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate
CID 108848294
(Z)-2-cyano-3-(cyclopropylamino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821163
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108842954

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (CID 108843076) is ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)CC1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is BUPHOVKWVKSXBY-PFONDFGASA-N. The full InChI is InChI=1S/C22H24N4O4/c1-2-30-22(29)26-11-9-16(10-12-26)24-14-15(13-23)21(28)25-19-7-3-6-18-17(19)5-4-8-20(18)27/h3-8,14,16,24,27H,2,9-12H2,1H3,(H,25,28)/b15-14-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108843076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).