1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione

C12H22N2O2 — CID 64883352

IUPAC1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(CCC(C)(C)C)C1=O
InChIInChI=1S/C12H22N2O2/c1-9-11(16)14(7-5-10(15)13-9)8-6-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyGOKSRDOTELZCTG-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.16
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione

1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64883352) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64883352
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(CCC(C)(C)C)C1=O
InChIInChI=1S/C12H22N2O2/c1-9-11(16)14(7-5-10(15)13-9)8-6-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyGOKSRDOTELZCTG-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 64972576
1-[3-(dimethylamino)propyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64960108
3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione
CID 114124782
3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
CID 64883620
1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 103017037
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 64884532
3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione
CID 115522542
3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958129
1-[2-(4-methylcyclohexyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64972287
11-(3,3-dimethylbutyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 64883163
3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
CID 64967515
3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione
CID 114264768

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione (CID 64883352) is 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(CCC(C)(C)C)C1=O.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is GOKSRDOTELZCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9-11(16)14(7-5-10(15)13-9)8-6-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15).
What are the key properties of 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione?
1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 226.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).