4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one

C12H22N2O2 — CID 22985061

IUPAC4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(CC2CCO2)CCCC1C
InChIInChI=1S/C12H22N2O2/c1-9-4-3-6-14(8-10-5-7-16-10)12(15)11(9)13-2/h9-11,13H,3-8H2,1-2H3
InChIKeyVUTMIQFZQAZMSP-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds3

About 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one

4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one (PubChem CID 22985061) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one
PubChem CID22985061
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(CC2CCO2)CCCC1C
InChIInChI=1S/C12H22N2O2/c1-9-4-3-6-14(8-10-5-7-16-10)12(15)11(9)13-2/h9-11,13H,3-8H2,1-2H3
InChIKeyVUTMIQFZQAZMSP-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one (CID 22985061) is 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one is CNC1C(=O)N(CC2CCO2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one?
The InChIKey is VUTMIQFZQAZMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9-4-3-6-14(8-10-5-7-16-10)12(15)11(9)13-2/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one?
4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 22985061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).