5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one

C13H24N2O2 — CID 22985104

IUPAC5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CCO2)C1=O
InChIInChI=1S/C13H24N2O2/c1-13(2)5-6-15(9-10-4-7-17-10)12(16)11(8-13)14-3/h10-11,14H,4-9H2,1-3H3
InChIKeyBMZDUZRUJAVWSK-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.01
Rot. Bonds3

About 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one

5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one (PubChem CID 22985104) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one
PubChem CID22985104
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CCO2)C1=O
InChIInChI=1S/C13H24N2O2/c1-13(2)5-6-15(9-10-4-7-17-10)12(16)11(8-13)14-3/h10-11,14H,4-9H2,1-3H3
InChIKeyBMZDUZRUJAVWSK-UHFFFAOYSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one?
The IUPAC name of 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one (CID 22985104) is 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one is CNC1CC(C)(C)CCN(CC2CCO2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one?
The InChIKey is BMZDUZRUJAVWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2)5-6-15(9-10-4-7-17-10)12(16)11(8-13)14-3/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one?
5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one has a molecular weight of 240.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 22985104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).