ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate

C21H19N3O4 — CID 5244579

IUPACethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC=C(C#N)C(=O)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H19N3O4/c1-2-28-21(27)16-8-10-18(11-9-16)23-14-17(13-22)20(26)24-19(25)12-15-6-4-3-5-7-15/h3-11,14,23H,2,12H2,1H3,(H,24,25,26)
InChIKeyMHQHKKNYALNNPA-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.57
Rot. Bonds7

About ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate

ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate (PubChem CID 5244579) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
PubChem CID5244579
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC=C(C#N)C(=O)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H19N3O4/c1-2-28-21(27)16-8-10-18(11-9-16)23-14-17(13-22)20(26)24-19(25)12-15-6-4-3-5-7-15/h3-11,14,23H,2,12H2,1H3,(H,24,25,26)
InChIKeyMHQHKKNYALNNPA-UHFFFAOYSA-N
XLogP2.57
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.57
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'}

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Related Compounds

ethyl 4-[[(E)-2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
CID 1211884
ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108842116
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
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-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide
CID 99902767
ethyl 4-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzoate
CID 108862533
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
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-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate (CID 5244579) is ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(NC=C(C#N)C(=O)NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate?
The InChIKey is MHQHKKNYALNNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-2-28-21(27)16-8-10-18(11-9-16)23-14-17(13-22)20(26)24-19(25)12-15-6-4-3-5-7-15/h3-11,14,23H,2,12H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate?
ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate is sourced from PubChem (CID 5244579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).