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

C16H19N3O3 — CID 108821591

IUPACethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C
InChIInChI=1S/C16H19N3O3/c1-3-22-15(20)8-9-18-11-13(10-17)16(21)19-14-7-5-4-6-12(14)2/h4-7,11,18H,3,8-9H2,1-2H3,(H,19,21)/b13-11-
InChIKeyIDQJZAFWQYAVJV-QBFSEMIESA-N
MW301.35 g/mol
LogP1.88
Rot. Bonds7

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

ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate (PubChem CID 108821591) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
PubChem CID108821591
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C
InChIInChI=1S/C16H19N3O3/c1-3-22-15(20)8-9-18-11-13(10-17)16(21)19-14-7-5-4-6-12(14)2/h4-7,11,18H,3,8-9H2,1-2H3,(H,19,21)/b13-11-
InChIKeyIDQJZAFWQYAVJV-QBFSEMIESA-N
XLogP1.88
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 ≤ 51.88
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'}

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Related Compounds

ethyl 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108855422
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-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108843500
ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108816744
ethyl 3-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108849464
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821462
methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108826809
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821504
ethyl 2-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108827198
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate (CID 108821591) is ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate is CCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C.
What is the InChIKey of ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate?
The InChIKey is IDQJZAFWQYAVJV-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-22-15(20)8-9-18-11-13(10-17)16(21)19-14-7-5-4-6-12(14)2/h4-7,11,18H,3,8-9H2,1-2H3,(H,19,21)/b13-11-.
What are the key properties of ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate?
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate has a molecular weight of 301.35 g/mol, XLogP of 1.88, 7 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-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 108821591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).