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

C19H24N4O4 — CID 108821167

IUPACethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2ccccc2OC)CC1
InChIInChI=1S/C19H24N4O4/c1-3-27-19(25)23-10-8-15(9-11-23)21-13-14(12-20)18(24)22-16-6-4-5-7-17(16)26-2/h4-7,13,15,21H,3,8-11H2,1-2H3,(H,22,24)/b14-13-
InChIKeyXIWONQXTAFSVQX-YPKPFQOOSA-N
MW372.43 g/mol
LogP2.25
Rot. Bonds6

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

ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 108821167) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID108821167
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2ccccc2OC)CC1
InChIInChI=1S/C19H24N4O4/c1-3-27-19(25)23-10-8-15(9-11-23)21-13-14(12-20)18(24)22-16-6-4-5-7-17(16)26-2/h4-7,13,15,21H,3,8-11H2,1-2H3,(H,22,24)/b14-13-
InChIKeyXIWONQXTAFSVQX-YPKPFQOOSA-N
XLogP2.25
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
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-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(cyclopropylamino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821163
ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108843076
tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108852859
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
ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108832704
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108821177
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-(2-methoxyphenyl)prop-2-enamide
CID 108821154
(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820967
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108827733

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (CID 108821167) is ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2ccccc2OC)CC1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is XIWONQXTAFSVQX-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-3-27-19(25)23-10-8-15(9-11-23)21-13-14(12-20)18(24)22-16-6-4-5-7-17(16)26-2/h4-7,13,15,21H,3,8-11H2,1-2H3,(H,22,24)/b14-13-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108821167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).