5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione

C20H32N2O3 — CID 12939

IUPAC5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C20H32N2O3/c1-3-14(2)17-18(23)21(15-10-6-4-7-11-15)20(25)22(19(17)24)16-12-8-5-9-13-16/h14-17H,3-13H2,1-2H3
InChIKeyGUIGEQUDNHREDY-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.10
Rot. Bonds4

About 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione

5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 12939) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione
PubChem CID12939
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C20H32N2O3/c1-3-14(2)17-18(23)21(15-10-6-4-7-11-15)20(25)22(19(17)24)16-12-8-5-9-13-16/h14-17H,3-13H2,1-2H3
InChIKeyGUIGEQUDNHREDY-UHFFFAOYSA-N
XLogP4.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione (CID 12939) is 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione is CCC(C)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is GUIGEQUDNHREDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-3-14(2)17-18(23)21(15-10-6-4-7-11-15)20(25)22(19(17)24)16-12-8-5-9-13-16/h14-17H,3-13H2,1-2H3.
What are the key properties of 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione?
5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 348.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).