1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione

C19H22N2O4 — CID 90358570

IUPAC1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCC1(C)C(=O)N(C)C(=O)N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C19H22N2O4/c1-13(2)10-11-19(3)16(23)20(4)18(25)21(17(19)24)12-15(22)14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3
InChIKeyVADFEAYRWMGMIG-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.65
Rot. Bonds5

About 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione

1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione (PubChem CID 90358570) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione
PubChem CID90358570
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCC1(C)C(=O)N(C)C(=O)N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C19H22N2O4/c1-13(2)10-11-19(3)16(23)20(4)18(25)21(17(19)24)12-15(22)14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3
InChIKeyVADFEAYRWMGMIG-UHFFFAOYSA-N
XLogP2.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione (CID 90358570) is 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione is CC(C)=CCC1(C)C(=O)N(C)C(=O)N(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VADFEAYRWMGMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(2)10-11-19(3)16(23)20(4)18(25)21(17(19)24)12-15(22)14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3.
What are the key properties of 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione?
1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione has a molecular weight of 342.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 90358570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).