4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one

C11H22N2O — CID 117023395

IUPAC4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CC(=O)N(C(C)(C)C)CCN1
InChIInChI=1S/C11H22N2O/c1-10(2,3)13-7-6-12-11(4,5)8-9(13)14/h12H,6-8H2,1-5H3
InChIKeyUMBLFYPEYUKEAU-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.39
Rot. Bonds

About 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one

4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one (PubChem CID 117023395) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one
PubChem CID117023395
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CC(=O)N(C(C)(C)C)CCN1
InChIInChI=1S/C11H22N2O/c1-10(2,3)13-7-6-12-11(4,5)8-9(13)14/h12H,6-8H2,1-5H3
InChIKeyUMBLFYPEYUKEAU-UHFFFAOYSA-N
XLogP1.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-7,7-dimethyl-1,4-diazepan-5-one
CID 117023419
4-cyclohexyl-7,7-dimethyl-1,4-diazepan-5-one
CID 117023379
1-tert-butylpiperazin-2-one;molecular hydrogen
CID 142393051
1-tert-butylpyrrolidin-2-one;ethane
CID 143067264
4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one
CID 117023564
4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one
CID 117023411
2,8-ditert-butyl-2,8-diazaspiro[4.5]decan-3-one
CID 164762663
7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
CID 3159946
2,8-ditert-butyl-2,5,8-triazaspiro[3.5]nonane
CID 170939414
3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperazine
CID 64954826
2,2-dimethyl-1,4-diazepan-5-one
CID 84648780
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-4,4-dimethylpiperidin-2-one
CID 20635188

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one (CID 117023395) is 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one is CC1(C)CC(=O)N(C(C)(C)C)CCN1.
What is the InChIKey of 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one?
The InChIKey is UMBLFYPEYUKEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10(2,3)13-7-6-12-11(4,5)8-9(13)14/h12H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one?
4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one has a molecular weight of 198.31 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).