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

C22H23N3O4 — CID 108826923

IUPACethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-3-29-22(27)19-6-4-5-7-20(19)25-21(26)17(14-23)15-24-13-12-16-8-10-18(28-2)11-9-16/h4-11,15,24H,3,12-13H2,1-2H3,(H,25,26)/b17-15-
InChIKeyTVRQFOOVIMTUEC-ICFOKQHNSA-N
MW393.44 g/mol
LogP3.05
Rot. Bonds9

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

ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate (PubChem CID 108826923) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
PubChem CID108826923
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-3-29-22(27)19-6-4-5-7-20(19)25-21(26)17(14-23)15-24-13-12-16-8-10-18(28-2)11-9-16/h4-11,15,24H,3,12-13H2,1-2H3,(H,25,26)/b17-15-
InChIKeyTVRQFOOVIMTUEC-ICFOKQHNSA-N
XLogP3.05
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856193
ethyl 2-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108827198
ethyl 2-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827207
butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856189
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856190
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821173
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821244

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate (CID 108826923) is ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The InChIKey is TVRQFOOVIMTUEC-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-29-22(27)19-6-4-5-7-20(19)25-21(26)17(14-23)15-24-13-12-16-8-10-18(28-2)11-9-16/h4-11,15,24H,3,12-13H2,1-2H3,(H,25,26)/b17-15-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108826923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).