methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate

C21H21N3O4 — CID 108855800

IUPACmethyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\NCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H21N3O4/c1-3-28-19-10-8-18(9-11-19)24-20(25)17(12-22)14-23-13-15-4-6-16(7-5-15)21(26)27-2/h4-11,14,23H,3,13H2,1-2H3,(H,24,25)/b17-14-
InChIKeyKQIFYZVZODKXMA-VKAVYKQESA-N
MW379.42 g/mol
LogP3.01
Rot. Bonds8

About methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate

methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate (PubChem CID 108855800) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate
PubChem CID108855800
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\NCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H21N3O4/c1-3-28-19-10-8-18(9-11-19)24-20(25)17(12-22)14-23-13-15-4-6-16(7-5-15)21(26)27-2/h4-11,14,23H,3,13H2,1-2H3,(H,24,25)/b17-14-
InChIKeyKQIFYZVZODKXMA-VKAVYKQESA-N
XLogP3.01
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate with MolForge

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Related Compounds

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108855605
ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108824012
(Z)-2-cyano-N-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108851820
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855832
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108855525
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108823834
ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108824227
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate (CID 108855800) is methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate is CCOc1ccc(NC(=O)/C(C#N)=C\NCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate?
The InChIKey is KQIFYZVZODKXMA-VKAVYKQESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-28-19-10-8-18(9-11-19)24-20(25)17(12-22)14-23-13-15-4-6-16(7-5-15)21(26)27-2/h4-11,14,23H,3,13H2,1-2H3,(H,24,25)/b17-14-.
What are the key properties of methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate?
methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate is sourced from PubChem (CID 108855800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).