6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one

C12H22N2O2 — CID 22984769

IUPAC6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one
SMILESCNC1CCC(C)(C)CN(CC(C)=O)C1=O
InChIInChI=1S/C12H22N2O2/c1-9(15)7-14-8-12(2,3)6-5-10(13-4)11(14)16/h10,13H,5-8H2,1-4H3
InChIKeyQABNNEFYWOSDNM-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.81
Rot. Bonds3

About 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one

6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one (PubChem CID 22984769) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one
PubChem CID22984769
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one
SMILESCNC1CCC(C)(C)CN(CC(C)=O)C1=O
InChIInChI=1S/C12H22N2O2/c1-9(15)7-14-8-12(2,3)6-5-10(13-4)11(14)16/h10,13H,5-8H2,1-4H3
InChIKeyQABNNEFYWOSDNM-UHFFFAOYSA-N
XLogP0.81
TPSA49.41 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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one?
The IUPAC name of 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one (CID 22984769) is 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one.
What is the SMILES notation for 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one?
The canonical SMILES for 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one is CNC1CCC(C)(C)CN(CC(C)=O)C1=O.
What is the InChIKey of 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one?
The InChIKey is QABNNEFYWOSDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(15)7-14-8-12(2,3)6-5-10(13-4)11(14)16/h10,13H,5-8H2,1-4H3.
What are the key properties of 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one?
6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one is sourced from PubChem (CID 22984769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).