ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate

C18H23N3O3 — CID 108824946

IUPACethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C18H23N3O3/c1-4-24-17(22)9-10-20-12-14(11-19)18(23)21-16-8-6-5-7-15(16)13(2)3/h5-8,12-13,20H,4,9-10H2,1-3H3,(H,21,23)/b14-12-
InChIKeyUWRVWYRJXPEBSL-OWBHPGMISA-N
MW329.40 g/mol
LogP2.70
Rot. Bonds8

About ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate

ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate (PubChem CID 108824946) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
PubChem CID108824946
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C18H23N3O3/c1-4-24-17(22)9-10-20-12-14(11-19)18(23)21-16-8-6-5-7-15(16)13(2)3/h5-8,12-13,20H,4,9-10H2,1-3H3,(H,21,23)/b14-12-
InChIKeyUWRVWYRJXPEBSL-OWBHPGMISA-N
XLogP2.70
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.70
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 ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108855422
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824673
ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108816744
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824885
ethyl 3-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108849464
2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 171152539
ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108843500
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
ethyl 3-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]propanoate
CID 108833126
methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108826809
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate (CID 108824946) is ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate is CCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C(C)C.
What is the InChIKey of ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate?
The InChIKey is UWRVWYRJXPEBSL-OWBHPGMISA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-24-17(22)9-10-20-12-14(11-19)18(23)21-16-8-6-5-7-15(16)13(2)3/h5-8,12-13,20H,4,9-10H2,1-3H3,(H,21,23)/b14-12-.
What are the key properties of ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate?
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate has a molecular weight of 329.40 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate is sourced from PubChem (CID 108824946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).