1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione

C18H28N2O3 — CID 67259135

IUPAC1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(CC=C)C(=O)N(CCCC)C(=O)N(CCCC)C1=O
InChIInChI=1S/C18H28N2O3/c1-5-9-13-19-15(21)18(11-7-3,12-8-4)16(22)20(17(19)23)14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyKDKNPSYYGLUITQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.52
Rot. Bonds10

About 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione

1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione (PubChem CID 67259135) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
PubChem CID67259135
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(CC=C)C(=O)N(CCCC)C(=O)N(CCCC)C1=O
InChIInChI=1S/C18H28N2O3/c1-5-9-13-19-15(21)18(11-7-3,12-8-4)16(22)20(17(19)23)14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyKDKNPSYYGLUITQ-UHFFFAOYSA-N
XLogP3.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione (CID 67259135) is 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione is C=CCC1(CC=C)C(=O)N(CCCC)C(=O)N(CCCC)C1=O.
What is the InChIKey of 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KDKNPSYYGLUITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-9-13-19-15(21)18(11-7-3,12-8-4)16(22)20(17(19)23)14-10-6-2/h7-8H,3-6,9-14H2,1-2H3.
What are the key properties of 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione?
1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 320.43 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 67259135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).