5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione

C19H26N2O3 — CID 71459396

IUPAC5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C19H26N2O3/c1-2-3-4-5-6-10-13-19(14-15-11-8-7-9-12-15)16(22)20-18(24)21-17(19)23/h7-9,11-12H,2-6,10,13-14H2,1H3,(H2,20,21,22,23,24)
InChIKeyMWKXYRJSVHPPLM-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.33
Rot. Bonds9

About 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione

5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione (PubChem CID 71459396) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione
PubChem CID71459396
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C19H26N2O3/c1-2-3-4-5-6-10-13-19(14-15-11-8-7-9-12-15)16(22)20-18(24)21-17(19)23/h7-9,11-12H,2-6,10,13-14H2,1H3,(H2,20,21,22,23,24)
InChIKeyMWKXYRJSVHPPLM-UHFFFAOYSA-N
XLogP3.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Barbexaclone
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Acetylpheneturide
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5-Ethyl-1,3-dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione (CID 71459396) is 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione is CCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MWKXYRJSVHPPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-2-3-4-5-6-10-13-19(14-15-11-8-7-9-12-15)16(22)20-18(24)21-17(19)23/h7-9,11-12H,2-6,10,13-14H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione?
5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione has a molecular weight of 330.43 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-octyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71459396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).