methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate

C16H19N3O3 — CID 108840193

IUPACmethyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate
SMILESCOC(=O)CCN/C=C(/C#N)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-12(13-6-4-3-5-7-13)19-16(21)14(10-17)11-18-9-8-15(20)22-2/h3-7,11-12,18H,8-9H2,1-2H3,(H,19,21)/b14-11-
InChIKeySPEGFUYZNNQKFZ-KAMYIIQDSA-N
MW301.35 g/mol
LogP1.42
Rot. Bonds7

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

methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate (PubChem CID 108840193) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate
PubChem CID108840193
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate
SMILESCOC(=O)CCN/C=C(/C#N)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-12(13-6-4-3-5-7-13)19-16(21)14(10-17)11-18-9-8-15(20)22-2/h3-7,11-12,18H,8-9H2,1-2H3,(H,19,21)/b14-11-
InChIKeySPEGFUYZNNQKFZ-KAMYIIQDSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate with MolForge

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Related Compounds

(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
CID 108840195
(Z)-2-cyano-N-(1-phenylethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108840229
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(1-phenylethyl)prop-2-enamide
CID 108840055
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
CID 108847358
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108839999
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840217
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
CID 108846956
methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108826809
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate?
The IUPAC name of methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate (CID 108840193) is methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate is COC(=O)CCN/C=C(/C#N)C(=O)NC(C)c1ccccc1.
What is the InChIKey of methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate?
The InChIKey is SPEGFUYZNNQKFZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(13-6-4-3-5-7-13)19-16(21)14(10-17)11-18-9-8-15(20)22-2/h3-7,11-12,18H,8-9H2,1-2H3,(H,19,21)/b14-11-.
What are the key properties of methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate?
methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate 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 methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate is sourced from PubChem (CID 108840193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).