1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H26N2O6 — CID 3299599

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H26N2O6/c1-28-17-12-15(13-18(29-2)19(17)30-3)11-16-20(25)23-22(27)24(21(16)26)10-9-14-7-5-4-6-8-14/h7,11-13H,4-6,8-10H2,1-3H3,(H,23,25,27)
InChIKeyGRMQLPOFNLLECV-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.06
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3299599) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3299599
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H26N2O6/c1-28-17-12-15(13-18(29-2)19(17)30-3)11-16-20(25)23-22(27)24(21(16)26)10-9-14-7-5-4-6-8-14/h7,11-13H,4-6,8-10H2,1-3H3,(H,23,25,27)
InChIKeyGRMQLPOFNLLECV-UHFFFAOYSA-N
XLogP3.06
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione
CID 2920006
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione
CID 1325526
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066014
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3849848
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1290840
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 50872462
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068347
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3566231
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 3413716
1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3754232
1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3791429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3299599) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc(OC)c1OC.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GRMQLPOFNLLECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-28-17-12-15(13-18(29-2)19(17)30-3)11-16-20(25)23-22(27)24(21(16)26)10-9-14-7-5-4-6-8-14/h7,11-13H,4-6,8-10H2,1-3H3,(H,23,25,27).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 414.46 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3299599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).