3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione

C13H16N2O2 — CID 64884255

IUPAC3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(c2ccccc2)C(=O)N1
InChIInChI=1S/C13H16N2O2/c1-9-8-11(16)15-13(2,12(17)14-9)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyYWOVRKBOSMUYGC-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.93
Rot. Bonds1

About 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione

3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione (PubChem CID 64884255) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione
PubChem CID64884255
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(c2ccccc2)C(=O)N1
InChIInChI=1S/C13H16N2O2/c1-9-8-11(16)15-13(2,12(17)14-9)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyYWOVRKBOSMUYGC-UHFFFAOYSA-N
XLogP0.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-methyl-5-phenylpyrrolidine-2,4-dione
CID 91421764
6-ethyl-3-methyl-3-phenylpiperazine-2,5-dione
CID 64883494
(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
CID 177427940
(3S)-3-methyl-3-phenylpiperazin-2-one
CID 94410308
3-ethyl-5-methyl-5-phenylpyrrolidine-2,4-dione
CID 19438036
1-(1-cyclopropylpropan-2-yl)-3-methyl-3-phenylpiperazine-2,5-dione
CID 64971848
3-methyl-3-phenylpiperidine-2,6-dione;2-methylpiperidine
CID 170737745
(6S)-6-methyl-1,3-diazinane-2,4-dione
CID 6951747
(3S,4S)-3,4-dimethyl-3-phenylpyrrolidine-2,5-dione
CID 921939
1-benzyl-3,6-dimethyl-3-phenylpiperazine-2,5-dione
CID 64879640
1-benzyl-6-cyclopropyl-3,6-dimethyl-3-phenylpiperazine-2,5-dione
CID 64879072
N-(4-methylcyclohexyl)-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7043085

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione (CID 64884255) is 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(c2ccccc2)C(=O)N1.
What is the InChIKey of 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione?
The InChIKey is YWOVRKBOSMUYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-8-11(16)15-13(2,12(17)14-9)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione?
3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione has a molecular weight of 232.28 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).