1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C15H20N2O2 — CID 64958683

IUPAC1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1C
InChIInChI=1S/C15H20N2O2/c1-10-5-6-12(9-11(10)2)17-8-7-13(18)16-15(3,4)14(17)19/h5-6,9H,7-8H2,1-4H3,(H,16,18)
InChIKeyKWSWWECFSYZWLA-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.93
Rot. Bonds1

About 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64958683) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64958683
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1C
InChIInChI=1S/C15H20N2O2/c1-10-5-6-12(9-11(10)2)17-8-7-13(18)16-15(3,4)14(17)19/h5-6,9H,7-8H2,1-4H3,(H,16,18)
InChIKeyKWSWWECFSYZWLA-UHFFFAOYSA-N
XLogP1.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64957779
3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959882
3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione
CID 64961812
3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione
CID 64959301
1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64956406
3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione
CID 64959951
1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64960648
1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64970822
1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64970666
1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104725437
1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64961125
1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64961757

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 64958683) is 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is Cc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is KWSWWECFSYZWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-5-6-12(9-11(10)2)17-8-7-13(18)16-15(3,4)14(17)19/h5-6,9H,7-8H2,1-4H3,(H,16,18).
What are the key properties of 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 260.34 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64958683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).