ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate

C16H19N3O3 — CID 108840195

IUPACethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-3-22-15(20)11-18-10-14(9-17)16(21)19-12(2)13-7-5-4-6-8-13/h4-8,10,12,18H,3,11H2,1-2H3,(H,19,21)/b14-10-
InChIKeyQQJYYAOXWKPVJY-UVTDQMKNSA-N
MW301.35 g/mol
LogP1.42
Rot. Bonds7

About ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate

ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate (PubChem CID 108840195) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
PubChem CID108840195
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-3-22-15(20)11-18-10-14(9-17)16(21)19-12(2)13-7-5-4-6-8-13/h4-8,10,12,18H,3,11H2,1-2H3,(H,19,21)/b14-10-
InChIKeyQQJYYAOXWKPVJY-UVTDQMKNSA-N
XLogP1.42
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
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 ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate with MolForge

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Related Compounds

methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate
CID 108840193
(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(1-phenylethyl)prop-2-enamide
CID 108840055
(Z)-2-cyano-N-(1-phenylethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108840229
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108839954
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108817490
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108848762
ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
CID 3148485
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108818236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate (CID 108840195) is ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate is CCOC(=O)CN/C=C(/C#N)C(=O)NC(C)c1ccccc1.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate?
The InChIKey is QQJYYAOXWKPVJY-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-22-15(20)11-18-10-14(9-17)16(21)19-12(2)13-7-5-4-6-8-13/h4-8,10,12,18H,3,11H2,1-2H3,(H,19,21)/b14-10-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate?
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate has a molecular weight of 301.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate is sourced from PubChem (CID 108840195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).