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

C17H19N3O4 — CID 108839451

IUPACmethyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C=C(/C#N)C(=O)NCC2CCCO2)c1
InChIInChI=1S/C17H19N3O4/c1-23-17(22)12-4-2-5-14(8-12)19-10-13(9-18)16(21)20-11-15-6-3-7-24-15/h2,4-5,8,10,15,19H,3,6-7,11H2,1H3,(H,20,21)/b13-10-
InChIKeyDSKLDDFQGQPTEE-RAXLEYEMSA-N
MW329.36 g/mol
LogP1.59
Rot. Bonds6

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

methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate (PubChem CID 108839451) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
PubChem CID108839451
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C=C(/C#N)C(=O)NCC2CCCO2)c1
InChIInChI=1S/C17H19N3O4/c1-23-17(22)12-4-2-5-14(8-12)19-10-13(9-18)16(21)20-11-15-6-3-7-24-15/h2,4-5,8,10,15,19H,3,6-7,11H2,1H3,(H,20,21)/b13-10-
InChIKeyDSKLDDFQGQPTEE-RAXLEYEMSA-N
XLogP1.59
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.59
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

(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839374
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108839275
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108837213
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839420
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108839145
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839210

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate?
The IUPAC name of methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate (CID 108839451) is methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate is COC(=O)c1cccc(N/C=C(/C#N)C(=O)NCC2CCCO2)c1.
What is the InChIKey of methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate?
The InChIKey is DSKLDDFQGQPTEE-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-23-17(22)12-4-2-5-14(8-12)19-10-13(9-18)16(21)20-11-15-6-3-7-24-15/h2,4-5,8,10,15,19H,3,6-7,11H2,1H3,(H,20,21)/b13-10-.
What are the key properties of methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate?
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate has a molecular weight of 329.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate is sourced from PubChem (CID 108839451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).