(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H18N2O4 — CID 1345490

IUPAC(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C20H18N2O4/c1-13-10-15(8-9-17(13)26-2)11-16-18(23)21-20(25)22(19(16)24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23,25)/b16-11+
InChIKeyQHCIPTKLFXHWFQ-LFIBNONCSA-N
MW350.37 g/mol
LogP2.67
Rot. Bonds4

About (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1345490) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1345490
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C20H18N2O4/c1-13-10-15(8-9-17(13)26-2)11-16-18(23)21-20(25)22(19(16)24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23,25)/b16-11+
InChIKeyQHCIPTKLFXHWFQ-LFIBNONCSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.67
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

(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2247759
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
(5E)-1-benzyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331298
[4-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 2935346
1-benzyl-5-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924625
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4084865
(5E)-3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6006049
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione
CID 1375979

Frequently Asked Questions

What is the IUPAC name of (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1345490) is (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1C.
What is the InChIKey of (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QHCIPTKLFXHWFQ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-10-15(8-9-17(13)26-2)11-16-18(23)21-20(25)22(19(16)24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23,25)/b16-11+.
What are the key properties of (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 350.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1345490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).