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

C20H19N3O3 — CID 108842116

IUPACethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H19N3O3/c1-2-26-20(25)16-8-10-18(11-9-16)22-14-17(12-21)19(24)23-13-15-6-4-3-5-7-15/h3-11,14,22H,2,13H2,1H3,(H,23,24)/b17-14-
InChIKeyZJZNVLGPKHYZJI-VKAVYKQESA-N
MW349.39 g/mol
LogP3.00
Rot. Bonds7

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

ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108842116) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108842116
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H19N3O3/c1-2-26-20(25)16-8-10-18(11-9-16)22-14-17(12-21)19(24)23-13-15-6-4-3-5-7-15/h3-11,14,22H,2,13H2,1H3,(H,23,24)/b17-14-
InChIKeyZJZNVLGPKHYZJI-VKAVYKQESA-N
XLogP3.00
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.00
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'}

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Related Compounds

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
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
ethyl 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 868410
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
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)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 28640024
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 4-(benzylcarbamoylamino)benzoate
CID 6457861

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (CID 108842116) is ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is ZJZNVLGPKHYZJI-VKAVYKQESA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-26-20(25)16-8-10-18(11-9-16)22-14-17(12-21)19(24)23-13-15-6-4-3-5-7-15/h3-11,14,22H,2,13H2,1H3,(H,23,24)/b17-14-.
What are the key properties of ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108842116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).