methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate

C17H19N3O3 — CID 108862234

IUPACmethyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C17H19N3O3/c1-23-17(22)14-7-3-4-8-15(14)19-12-13(11-18)16(21)20-9-5-2-6-10-20/h3-4,7-8,12,19H,2,5-6,9-10H2,1H3/b13-12-
InChIKeyLFFKSAPDBXKUQQ-SEYXRHQNSA-N
MW313.36 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate (PubChem CID 108862234) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate
PubChem CID108862234
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C17H19N3O3/c1-23-17(22)14-7-3-4-8-15(14)19-12-13(11-18)16(21)20-9-5-2-6-10-20/h3-4,7-8,12,19H,2,5-6,9-10H2,1H3/b13-12-
InChIKeyLFFKSAPDBXKUQQ-SEYXRHQNSA-N
XLogP2.31
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 108843656
(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862432
methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108838476
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862230
methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108854450
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile
CID 108841219
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
2-[[2-(pyrrolidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 47121471
methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate
CID 71231613

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate (CID 108862234) is methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate is COC(=O)c1ccccc1N/C=C(/C#N)C(=O)N1CCCCC1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate?
The InChIKey is LFFKSAPDBXKUQQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-23-17(22)14-7-3-4-8-15(14)19-12-13(11-18)16(21)20-9-5-2-6-10-20/h3-4,7-8,12,19H,2,5-6,9-10H2,1H3/b13-12-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate has a molecular weight of 313.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108862234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).