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

C18H22N2O3 — CID 102590418

IUPAC5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCC1(Cc2ccccc2)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C18H22N2O3/c1-13(2)10-11-18(12-14-8-6-5-7-9-14)15(21)19(3)17(23)20(4)16(18)22/h5-10H,11-12H2,1-4H3
InChIKeyPVPUXNXGLOGKBV-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.62
Rot. Bonds4

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

5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione (PubChem CID 102590418) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
PubChem CID102590418
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCC1(Cc2ccccc2)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C18H22N2O3/c1-13(2)10-11-18(12-14-8-6-5-7-9-14)15(21)19(3)17(23)20(4)16(18)22/h5-10H,11-12H2,1-4H3
InChIKeyPVPUXNXGLOGKBV-UHFFFAOYSA-N
XLogP2.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione (CID 102590418) is 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione is CC(C)=CCC1(Cc2ccccc2)C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PVPUXNXGLOGKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(2)10-11-18(12-14-8-6-5-7-9-14)15(21)19(3)17(23)20(4)16(18)22/h5-10H,11-12H2,1-4H3.
What are the key properties of 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione?
5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 314.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 102590418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).