1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione

C13H22N2O3 — CID 21307382

IUPAC1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione
SMILESCCCCC(CC)CN1C(=O)CC(=O)N(C)C1=O
InChIInChI=1S/C13H22N2O3/c1-4-6-7-10(5-2)9-15-12(17)8-11(16)14(3)13(15)18/h10H,4-9H2,1-3H3
InChIKeyCFTGYUPATHCTJF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.01
Rot. Bonds6

About 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione

1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 21307382) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione
PubChem CID21307382
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione
SMILESCCCCC(CC)CN1C(=O)CC(=O)N(C)C1=O
InChIInChI=1S/C13H22N2O3/c1-4-6-7-10(5-2)9-15-12(17)8-11(16)14(3)13(15)18/h10H,4-9H2,1-3H3
InChIKeyCFTGYUPATHCTJF-UHFFFAOYSA-N
XLogP2.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione
CID 12864692
1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carboxamide
CID 20502394
3-(2-ethylhexyl)imidazolidin-4-one
CID 107819301
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
1-(2-ethylhexyl)azepan-2-one
CID 15001204
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
1-(2-ethylhexyl)imidazolidin-2-one
CID 107819225
(1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25141463
(1S,2R,6R,7R)-4-[(2S)-2-ethylhexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99937750
2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 70653710
3-(2-ethylhexyl)-5-methyl-1,3-oxazolidine-2,4-dione
CID 121014355
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione (CID 21307382) is 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione is CCCCC(CC)CN1C(=O)CC(=O)N(C)C1=O.
What is the InChIKey of 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is CFTGYUPATHCTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-6-7-10(5-2)9-15-12(17)8-11(16)14(3)13(15)18/h10H,4-9H2,1-3H3.
What are the key properties of 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione?
1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 254.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21307382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).