5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C42H49N7O8 — CID 66873923

IUPAC5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O.CCC1(c2ccccc2)C(=O)NCNC1=O.O=C1NC(=O)C(CC2CCCCN2)(c2ccccc2)C(=O)N1
InChIInChI=1S/C16H19N3O3.C14H16N2O3.C12H14N2O2/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12;1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10;1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22);5-9H,3-4H2,1-2H3,(H,15,17,19);3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
InChIKeyZEFWPJCGJBLOMN-UHFFFAOYSA-N
MW779.90 g/mol
LogP3.44
Rot. Bonds8

About 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione

5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 66873923) has the molecular formula C42H49N7O8 and a molecular weight of 779.90 g/mol. Its IUPAC name is 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID66873923
Molecular FormulaC42H49N7O8
Molecular Weight779.90 g/mol
Exact Mass779.36
IUPAC Name5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O.CCC1(c2ccccc2)C(=O)NCNC1=O.O=C1NC(=O)C(CC2CCCCN2)(c2ccccc2)C(=O)N1
InChIInChI=1S/C16H19N3O3.C14H16N2O3.C12H14N2O2/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12;1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10;1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22);5-9H,3-4H2,1-2H3,(H,15,17,19);3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
InChIKeyZEFWPJCGJBLOMN-UHFFFAOYSA-N
XLogP3.44
TPSA211.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.90
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-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 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 66873923) is 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O.CCC1(c2ccccc2)C(=O)NCNC1=O.O=C1NC(=O)C(CC2CCCCN2)(c2ccccc2)C(=O)N1.
What is the InChIKey of 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZEFWPJCGJBLOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3.C14H16N2O3.C12H14N2O2/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12;1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10;1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22);5-9H,3-4H2,1-2H3,(H,15,17,19);3-7H,2,8H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 779.90 g/mol, XLogP of 3.44, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione;5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 66873923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).