1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C16H16N2O3 — CID 78092131

IUPAC1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)C(=CC=Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C16H16N2O3/c1-3-18-15(20)13(14(19)17-16(18)21)6-4-5-12-9-7-11(2)8-10-12/h4-10H,3H2,1-2H3,(H,17,19,21)
InChIKeyLIHCTTAOYHWCLK-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.03
Rot. Bonds3

About 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 78092131) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID78092131
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)C(=CC=Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C16H16N2O3/c1-3-18-15(20)13(14(19)17-16(18)21)6-4-5-12-9-7-11(2)8-10-12/h4-10H,3H2,1-2H3,(H,17,19,21)
InChIKeyLIHCTTAOYHWCLK-UHFFFAOYSA-N
XLogP2.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71510611
(5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 144530673
5-[3-[2-(dimethylamino)phenyl]prop-2-enylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 78092070
5-cinnamylidene-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 878109
5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 741459
(3E)-1-ethyl-3-[(E)-3-phenylprop-2-enylidene]piperidine-2,4,6-trione
CID 158880199
1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 4264941
(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6341435
(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98468081
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 2291421
(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126259685
(5E)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 78092131) is 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)C(=CC=Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LIHCTTAOYHWCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-18-15(20)13(14(19)17-16(18)21)6-4-5-12-9-7-11(2)8-10-12/h4-10H,3H2,1-2H3,(H,17,19,21).
What are the key properties of 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 284.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 78092131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).