4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one

C11H20N2O2 — CID 62897191

IUPAC4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one
SMILESCCC(C)(C)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H20N2O2/c1-4-11(2,3)10(15)13-7-5-6-12-9(14)8-13/h4-8H2,1-3H3,(H,12,14)
InChIKeyVFVWJYGYQSTRCL-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.77
Rot. Bonds2

About 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one

4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one (PubChem CID 62897191) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one
PubChem CID62897191
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one
SMILESCCC(C)(C)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H20N2O2/c1-4-11(2,3)10(15)13-7-5-6-12-9(14)8-13/h4-8H2,1-3H3,(H,12,14)
InChIKeyVFVWJYGYQSTRCL-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2-dimethylbutanoyl)piperazin-2-one
CID 62848971
4-(2,2,4,4-tetramethylpentanoyl)piperazin-2-one
CID 130266300
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide
CID 114291850
4-pentanoyl-1,4-diazepan-2-one
CID 62898703
4-(2,2,3,3-tetrafluoropropanoyl)-1,4-diazepan-2-one
CID 103733449
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
CID 65363959
2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
CID 79256938
4-(2-amino-2-methylpropanoyl)piperazin-2-one;hydrochloride
CID 56831864
3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364092
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
CID 65366124

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one (CID 62897191) is 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one is CCC(C)(C)C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one?
The InChIKey is VFVWJYGYQSTRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-4-11(2,3)10(15)13-7-5-6-12-9(14)8-13/h4-8H2,1-3H3,(H,12,14).
What are the key properties of 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one?
4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one has a molecular weight of 212.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62897191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).