1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C17H20N2O4 — CID 138510118

IUPAC1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C)C(=O)N(C)C(=O)N(CC(O)c2ccccc2)C1=O
InChIInChI=1S/C17H20N2O4/c1-4-10-17(2)14(21)18(3)16(23)19(15(17)22)11-13(20)12-8-6-5-7-9-12/h4-9,13,20H,1,10-11H2,2-3H3
InChIKeyCMCHFPXCNLORIS-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.72
Rot. Bonds5

About 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 138510118) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID138510118
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C)C(=O)N(C)C(=O)N(CC(O)c2ccccc2)C1=O
InChIInChI=1S/C17H20N2O4/c1-4-10-17(2)14(21)18(3)16(23)19(15(17)22)11-13(20)12-8-6-5-7-9-12/h4-9,13,20H,1,10-11H2,2-3H3
InChIKeyCMCHFPXCNLORIS-UHFFFAOYSA-N
XLogP1.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-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 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 138510118) is 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C)C(=O)N(C)C(=O)N(CC(O)c2ccccc2)C1=O.
What is the InChIKey of 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is CMCHFPXCNLORIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-10-17(2)14(21)18(3)16(23)19(15(17)22)11-13(20)12-8-6-5-7-9-12/h4-9,13,20H,1,10-11H2,2-3H3.
What are the key properties of 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 316.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 138510118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).