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

C16H19N3O3 — CID 108820173

IUPACethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
SMILESCCCNC(=O)/C(C#N)=C\Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H19N3O3/c1-3-9-18-15(20)13(10-17)11-19-14-7-5-12(6-8-14)16(21)22-4-2/h5-8,11,19H,3-4,9H2,1-2H3,(H,18,20)/b13-11-
InChIKeyLNIWKVCJJXWXDW-QBFSEMIESA-N
MW301.35 g/mol
LogP2.21
Rot. Bonds7

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

ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate (PubChem CID 108820173) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
PubChem CID108820173
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
SMILESCCCNC(=O)/C(C#N)=C\Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H19N3O3/c1-3-9-18-15(20)13(10-17)11-19-14-7-5-12(6-8-14)16(21)22-4-2/h5-8,11,19H,3-4,9H2,1-2H3,(H,18,20)/b13-11-
InChIKeyLNIWKVCJJXWXDW-QBFSEMIESA-N
XLogP2.21
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-oxo-3-(propylamino)prop-1-enyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108842116
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 4-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzoate
CID 108862533
ethyl 4-[[2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
CID 5244579
ethyl 4-[[(E)-2-cyano-3-oxo-3-[(2-phenylacetyl)amino]prop-1-enyl]amino]benzoate
CID 1211884
(Z)-2-cyano-3-(4-phenoxyanilino)-N-propylprop-2-enamide
CID 108820241
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847299
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate (CID 108820173) is ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate is CCCNC(=O)/C(C#N)=C\Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate?
The InChIKey is LNIWKVCJJXWXDW-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-9-18-15(20)13(10-17)11-19-14-7-5-12(6-8-14)16(21)22-4-2/h5-8,11,19H,3-4,9H2,1-2H3,(H,18,20)/b13-11-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate has a molecular weight of 301.35 g/mol, XLogP of 2.21, 7 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-oxo-3-(propylamino)prop-1-enyl]amino]benzoate is sourced from PubChem (CID 108820173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).