5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C17H27N3O3 — CID 130328008

IUPAC5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC(C)CN(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)CC(C)C
InChIInChI=1S/C17H27N3O3/c1-12(2)10-20(11-13(3)4)9-7-8-14-15(21)18(5)17(23)19(6)16(14)22/h7-9,12-13H,10-11H2,1-6H3/b9-7+
InChIKeyXHROTUFKQYNWQE-VQHVLOKHSA-N
MW321.42 g/mol
LogP2.09
Rot. Bonds6

About 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 130328008) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID130328008
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC(C)CN(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)CC(C)C
InChIInChI=1S/C17H27N3O3/c1-12(2)10-20(11-13(3)4)9-7-8-14-15(21)18(5)17(23)19(6)16(14)22/h7-9,12-13H,10-11H2,1-6H3/b9-7+
InChIKeyXHROTUFKQYNWQE-VQHVLOKHSA-N
XLogP2.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 130328008) is 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CC(C)CN(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)CC(C)C.
What is the InChIKey of 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XHROTUFKQYNWQE-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(2)10-20(11-13(3)4)9-7-8-14-15(21)18(5)17(23)19(6)16(14)22/h7-9,12-13H,10-11H2,1-6H3/b9-7+.
What are the key properties of 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 321.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[bis(2-methylpropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 130328008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).