ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate

C22H23N3O3 — CID 108824227

IUPACethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\NCCc2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N3O3/c1-3-28-22(27)18-8-10-20(11-9-18)25-21(26)19(14-23)15-24-13-12-17-6-4-16(2)5-7-17/h4-11,15,24H,3,12-13H2,1-2H3,(H,25,26)/b19-15-
InChIKeyGDQHXPLQQSDOGV-CYVLTUHYSA-N
MW377.44 g/mol
LogP3.35
Rot. Bonds8

About ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate (PubChem CID 108824227) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
PubChem CID108824227
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\NCCc2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N3O3/c1-3-28-22(27)18-8-10-20(11-9-18)25-21(26)19(14-23)15-24-13-12-17-6-4-16(2)5-7-17/h4-11,15,24H,3,12-13H2,1-2H3,(H,25,26)/b19-15-
InChIKeyGDQHXPLQQSDOGV-CYVLTUHYSA-N
XLogP3.35
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.35
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 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820870
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108824012
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108817490
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108855525
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-N-(4-aminophenyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108817949
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate (CID 108824227) is ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\NCCc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The InChIKey is GDQHXPLQQSDOGV-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-28-22(27)18-8-10-20(11-9-18)25-21(26)19(14-23)15-24-13-12-17-6-4-16(2)5-7-17/h4-11,15,24H,3,12-13H2,1-2H3,(H,25,26)/b19-15-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108824227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).