1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C16H18N2O4 — CID 153319176

IUPAC1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(=Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C16H18N2O4/c1-3-4-9-18-15(20)13(14(19)17-16(18)21)10-11-5-7-12(22-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,19,21)
InChIKeyBTKMOOCUFZNCML-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.96
Rot. Bonds5

About 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 153319176) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID153319176
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(=Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C16H18N2O4/c1-3-4-9-18-15(20)13(14(19)17-16(18)21)10-11-5-7-12(22-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,19,21)
InChIKeyBTKMOOCUFZNCML-UHFFFAOYSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6809515
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126255528
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione
CID 5377599
1-[(4-methoxyphenyl)methyl]-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2870601
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178157
(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126133901
ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2288324

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 153319176) is 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)C(=Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BTKMOOCUFZNCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-4-9-18-15(20)13(14(19)17-16(18)21)10-11-5-7-12(22-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,19,21).
What are the key properties of 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 302.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 153319176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).