4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one

C12H22N2O2 — CID 102889641

IUPAC4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(=O)C(C)(C)C)CC1=O
InChIInChI=1S/C12H22N2O2/c1-12(2,3)10(15)8-14-7-5-6-13(4)11(16)9-14/h5-9H2,1-4H3
InChIKeyWSXXQSFXLFNRFB-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.77
Rot. Bonds2

About 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one

4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102889641) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102889641
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(=O)C(C)(C)C)CC1=O
InChIInChI=1S/C12H22N2O2/c1-12(2,3)10(15)8-14-7-5-6-13(4)11(16)9-14/h5-9H2,1-4H3
InChIKeyWSXXQSFXLFNRFB-UHFFFAOYSA-N
XLogP0.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one (CID 102889641) is 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(CC(=O)C(C)(C)C)CC1=O.
What is the InChIKey of 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is WSXXQSFXLFNRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)10(15)8-14-7-5-6-13(4)11(16)9-14/h5-9H2,1-4H3.
What are the key properties of 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one?
4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).