5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

C18H22N2O4 — CID 174427636

IUPAC5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C1C(=O)N(CCC(C)C)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H22N2O4/c1-12(2)9-10-19-16(22)15(13(3)21)17(23)20(18(19)24)11-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3
InChIKeyYQKYZTXSXDPUBE-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.23
Rot. Bonds6

About 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 174427636) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID174427636
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C1C(=O)N(CCC(C)C)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H22N2O4/c1-12(2)9-10-19-16(22)15(13(3)21)17(23)20(18(19)24)11-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3
InChIKeyYQKYZTXSXDPUBE-UHFFFAOYSA-N
XLogP2.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione
CID 70155955
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-methylbutyl)acetamide
CID 7819706
5-acetyl-1-hexan-2-yl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 67915372
1-benzyl-3,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 86189185
methyl 2-[3-benzyl-5-(2-methylpropyl)-2,4-dioxoimidazolidin-1-yl]acetate
CID 142133689
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione
CID 102286924

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (CID 174427636) is 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is CC(=O)C1C(=O)N(CCC(C)C)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YQKYZTXSXDPUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12(2)9-10-19-16(22)15(13(3)21)17(23)20(18(19)24)11-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3.
What are the key properties of 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 330.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 174427636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).