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

C21H22N4O3 — CID 108837369

IUPACbutyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCc1cccnc1
InChIInChI=1S/C21H22N4O3/c1-2-3-11-28-21(27)18-8-4-5-9-19(18)24-15-17(12-22)20(26)25-14-16-7-6-10-23-13-16/h4-10,13,15,24H,2-3,11,14H2,1H3,(H,25,26)/b17-15-
InChIKeyNUQCUUXOVGQOJL-ICFOKQHNSA-N
MW378.43 g/mol
LogP3.17
Rot. Bonds9

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

butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate (PubChem CID 108837369) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate
PubChem CID108837369
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCc1cccnc1
InChIInChI=1S/C21H22N4O3/c1-2-3-11-28-21(27)18-8-4-5-9-19(18)24-15-17(12-22)20(26)25-14-16-7-6-10-23-13-16/h4-10,13,15,24H,2-3,11,14H2,1H3,(H,25,26)/b17-15-
InChIKeyNUQCUUXOVGQOJL-ICFOKQHNSA-N
XLogP3.17
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.17
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 butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 868410
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913
butyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoate
CID 108839980
butyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108848504
butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837375
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
CID 108837583
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850369

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate (CID 108837369) is butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate is CCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCc1cccnc1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate?
The InChIKey is NUQCUUXOVGQOJL-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-3-11-28-21(27)18-8-4-5-9-19(18)24-15-17(12-22)20(26)25-14-16-7-6-10-23-13-16/h4-10,13,15,24H,2-3,11,14H2,1H3,(H,25,26)/b17-15-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate is sourced from PubChem (CID 108837369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).