ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate

C22H23N3O4 — CID 108847299

IUPACethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NC(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-4-29-22(27)17-5-9-19(10-6-17)24-14-18(13-23)21(26)25-15(2)16-7-11-20(28-3)12-8-16/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b18-14-
InChIKeyUMFAIRKZXTWLIM-JXAWBTAJSA-N
MW393.44 g/mol
LogP3.57
Rot. Bonds8

About ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108847299) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108847299
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NC(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-4-29-22(27)17-5-9-19(10-6-17)24-14-18(13-23)21(26)25-15(2)16-7-11-20(28-3)12-8-16/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b18-14-
InChIKeyUMFAIRKZXTWLIM-JXAWBTAJSA-N
XLogP3.57
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.57
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 ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847285
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108847489
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847551
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847476
4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
CID 108847358
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
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate (CID 108847299) is ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NC(C)c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is UMFAIRKZXTWLIM-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-29-22(27)17-5-9-19(10-6-17)24-14-18(13-23)21(26)25-15(2)16-7-11-20(28-3)12-8-16/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b18-14-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108847299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).