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

C17H21N3O3 — CID 108829786

IUPACethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)NC(C)C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-23-17(22)14-7-5-13(6-8-14)10-19-11-15(9-18)16(21)20-12(2)3/h5-8,11-12,19H,4,10H2,1-3H3,(H,20,21)/b15-11-
InChIKeyOCMDSNRRIBADHG-PTNGSMBKSA-N
MW315.37 g/mol
LogP1.88
Rot. Bonds7

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

ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate (PubChem CID 108829786) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate
PubChem CID108829786
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)NC(C)C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-23-17(22)14-7-5-13(6-8-14)10-19-11-15(9-18)16(21)20-12(2)3/h5-8,11-12,19H,4,10H2,1-3H3,(H,20,21)/b15-11-
InChIKeyOCMDSNRRIBADHG-PTNGSMBKSA-N
XLogP1.88
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.88
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-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate with MolForge

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Related Compounds

(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829528
ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108824012
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate
CID 108823087
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]amino]methyl]benzoate
CID 108815642
2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
methyl 4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108842759
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-propan-2-ylprop-2-enamide
CID 108829588
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829789
(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829807
ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108842116

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate (CID 108829786) is ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)NC(C)C)cc1.
What is the InChIKey of ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate?
The InChIKey is OCMDSNRRIBADHG-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-23-17(22)14-7-5-13(6-8-14)10-19-11-15(9-18)16(21)20-12(2)3/h5-8,11-12,19H,4,10H2,1-3H3,(H,20,21)/b15-11-.
What are the key properties of ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate?
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate has a molecular weight of 315.37 g/mol, XLogP of 1.88, 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-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate is sourced from PubChem (CID 108829786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).