1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione

C21H22N2O4 — CID 3039620

IUPAC1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(c2ccccc2)C(=O)N(COC)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H22N2O4/c1-3-21(17-12-8-5-9-13-17)18(24)22(14-16-10-6-4-7-11-16)20(26)23(15-27-2)19(21)25/h4-13H,3,14-15H2,1-2H3
InChIKeyBBSUQZIHNMFPSH-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.93
Rot. Bonds6

About 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione

1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 3039620) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID3039620
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(c2ccccc2)C(=O)N(COC)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H22N2O4/c1-3-21(17-12-8-5-9-13-17)18(24)22(14-16-10-6-4-7-11-16)20(26)23(15-27-2)19(21)25/h4-13H,3,14-15H2,1-2H3
InChIKeyBBSUQZIHNMFPSH-UHFFFAOYSA-N
XLogP2.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-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-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione (CID 3039620) is 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione is CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BBSUQZIHNMFPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-21(17-12-8-5-9-13-17)18(24)22(14-16-10-6-4-7-11-16)20(26)23(15-27-2)19(21)25/h4-13H,3,14-15H2,1-2H3.
What are the key properties of 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione?
1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 366.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethyl-3-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3039620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).