ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate

C16H19N3O4 — CID 108843500

IUPACethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccc(O)cc1C
InChIInChI=1S/C16H19N3O4/c1-3-23-15(21)6-7-18-10-12(9-17)16(22)19-14-5-4-13(20)8-11(14)2/h4-5,8,10,18,20H,3,6-7H2,1-2H3,(H,19,22)/b12-10-
InChIKeySEXIGNRZESERGZ-BENRWUELSA-N
MW317.35 g/mol
LogP1.59
Rot. Bonds7

About ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate

ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate (PubChem CID 108843500) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
PubChem CID108843500
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccc(O)cc1C
InChIInChI=1S/C16H19N3O4/c1-3-23-15(21)6-7-18-10-12(9-17)16(22)19-14-5-4-13(20)8-11(14)2/h4-5,8,10,18,20H,3,6-7H2,1-2H3,(H,19,22)/b12-10-
InChIKeySEXIGNRZESERGZ-BENRWUELSA-N
XLogP1.59
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591
ethyl 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108855422
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
ethyl 3-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108849464
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
CID 108824946
ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108816744
4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108843339
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108843394
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108843376
ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate
CID 108859150
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305
ethyl 3-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]propanoate
CID 108833126

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate (CID 108843500) is ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate is CCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccc(O)cc1C.
What is the InChIKey of ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate?
The InChIKey is SEXIGNRZESERGZ-BENRWUELSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-23-15(21)6-7-18-10-12(9-17)16(22)19-14-5-4-13(20)8-11(14)2/h4-5,8,10,18,20H,3,6-7H2,1-2H3,(H,19,22)/b12-10-.
What are the key properties of ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate?
ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate has a molecular weight of 317.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 108843500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).