6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione

C13H16N2O2 — CID 81070323

IUPAC6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione
SMILESCc1cccc(N2C(=O)CC(C)CNC2=O)c1
InChIInChI=1S/C13H16N2O2/c1-9-4-3-5-11(6-9)15-12(16)7-10(2)8-14-13(15)17/h3-6,10H,7-8H2,1-2H3,(H,14,17)
InChIKeyXPGOAMCFXKJLNF-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.08
Rot. Bonds1

About 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione

6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione (PubChem CID 81070323) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione
PubChem CID81070323
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione
SMILESCc1cccc(N2C(=O)CC(C)CNC2=O)c1
InChIInChI=1S/C13H16N2O2/c1-9-4-3-5-11(6-9)15-12(16)7-10(2)8-14-13(15)17/h3-6,10H,7-8H2,1-2H3,(H,14,17)
InChIKeyXPGOAMCFXKJLNF-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione
CID 81070455
6-methyl-3-naphthalen-1-yl-1,3-diazepane-2,4-dione
CID 81072141
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione
CID 81071639
6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 81070576
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
3-(dicyclohexylamino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163802
tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7745942
3-(4-methylanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163694
(3R)-3-(4-methylanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 92528251
(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione?
The IUPAC name of 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione (CID 81070323) is 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione.
What is the SMILES notation for 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione?
The canonical SMILES for 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione is Cc1cccc(N2C(=O)CC(C)CNC2=O)c1.
What is the InChIKey of 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione?
The InChIKey is XPGOAMCFXKJLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-4-3-5-11(6-9)15-12(16)7-10(2)8-14-13(15)17/h3-6,10H,7-8H2,1-2H3,(H,14,17).
What are the key properties of 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione?
6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione has a molecular weight of 232.28 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione is sourced from PubChem (CID 81070323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).