ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate

C15H18N4O3 — CID 108837583

IUPACethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)NCc1cccnc1
InChIInChI=1S/C15H18N4O3/c1-2-22-14(20)5-7-18-11-13(8-16)15(21)19-10-12-4-3-6-17-9-12/h3-4,6,9,11,18H,2,5,7,10H2,1H3,(H,19,21)/b13-11-
InChIKeySGBCLKYRVJGCJU-QBFSEMIESA-N
MW302.33 g/mol
LogP0.65
Rot. Bonds8

About ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate

ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate (PubChem CID 108837583) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
PubChem CID108837583
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nameethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)NCc1cccnc1
InChIInChI=1S/C15H18N4O3/c1-2-22-14(20)5-7-18-11-13(8-16)15(21)19-10-12-4-3-6-17-9-12/h3-4,6,9,11,18H,2,5,7,10H2,1H3,(H,19,21)/b13-11-
InChIKeySGBCLKYRVJGCJU-QBFSEMIESA-N
XLogP0.65
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.65
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'}

Analyze ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate with MolForge

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Related Compounds

(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837606
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837375
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837388
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate
CID 73374399
ethyl 3-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108849464
ethyl 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108855422
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate (CID 108837583) is ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate is CCOC(=O)CCN/C=C(/C#N)C(=O)NCc1cccnc1.
What is the InChIKey of ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate?
The InChIKey is SGBCLKYRVJGCJU-QBFSEMIESA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-22-14(20)5-7-18-11-13(8-16)15(21)19-10-12-4-3-6-17-9-12/h3-4,6,9,11,18H,2,5,7,10H2,1H3,(H,19,21)/b13-11-.
What are the key properties of ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate?
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate has a molecular weight of 302.33 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate is sourced from PubChem (CID 108837583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).