3-benzyl-6-pentyl-1,3-diazinane-2,4-dione

C16H22N2O2 — CID 3241737

IUPAC3-benzyl-6-pentyl-1,3-diazinane-2,4-dione
SMILESCCCCCC1CC(=O)N(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C16H22N2O2/c1-2-3-5-10-14-11-15(19)18(16(20)17-14)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3,(H,17,20)
InChIKeyCPUABHPHABOANU-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.08
Rot. Bonds6

About 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione

3-benzyl-6-pentyl-1,3-diazinane-2,4-dione (PubChem CID 3241737) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-pentyl-1,3-diazinane-2,4-dione
PubChem CID3241737
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-benzyl-6-pentyl-1,3-diazinane-2,4-dione
SMILESCCCCCC1CC(=O)N(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C16H22N2O2/c1-2-3-5-10-14-11-15(19)18(16(20)17-14)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3,(H,17,20)
InChIKeyCPUABHPHABOANU-UHFFFAOYSA-N
XLogP3.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione?
The IUPAC name of 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione (CID 3241737) is 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione is CCCCCC1CC(=O)N(Cc2ccccc2)C(=O)N1.
What is the InChIKey of 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione?
The InChIKey is CPUABHPHABOANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-5-10-14-11-15(19)18(16(20)17-14)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3,(H,17,20).
What are the key properties of 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione?
3-benzyl-6-pentyl-1,3-diazinane-2,4-dione has a molecular weight of 274.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-pentyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 3241737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).