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

C16H18N2O4 — CID 794061

IUPAC1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccccc1C=C1C(=O)NC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C16H18N2O4/c1-16(2,3)18-14(20)11(13(19)17-15(18)21)9-10-7-5-6-8-12(10)22-4/h5-9H,1-4H3,(H,17,19,21)
InChIKeyZQAMSMGNVWCVGC-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.96
Rot. Bonds2

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

1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 794061) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID794061
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccccc1C=C1C(=O)NC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C16H18N2O4/c1-16(2,3)18-14(20)11(13(19)17-15(18)21)9-10-7-5-6-8-12(10)22-4/h5-9H,1-4H3,(H,17,19,21)
InChIKeyZQAMSMGNVWCVGC-UHFFFAOYSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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

(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
1-(2-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2898698
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5441935
(5Z)-1-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1378037
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
(5E)-1-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2246277
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380844
1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353274
5-[(2-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 2897434

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 794061) is 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccccc1C=C1C(=O)NC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZQAMSMGNVWCVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,3)18-14(20)11(13(19)17-15(18)21)9-10-7-5-6-8-12(10)22-4/h5-9H,1-4H3,(H,17,19,21).
What are the key properties of 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 302.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 794061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).