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

C12H24N2O2 — CID 22984710

IUPAC1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CCOC)C1=O
InChIInChI=1S/C12H24N2O2/c1-12(2)5-6-14(7-8-16-4)11(15)10(9-12)13-3/h10,13H,5-9H2,1-4H3
InChIKeyBIURVRGXSFSXKB-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.87
Rot. Bonds4

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

1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 22984710) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
PubChem CID22984710
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CCOC)C1=O
InChIInChI=1S/C12H24N2O2/c1-12(2)5-6-14(7-8-16-4)11(15)10(9-12)13-3/h10,13H,5-9H2,1-4H3
InChIKeyBIURVRGXSFSXKB-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (CID 22984710) is 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is CNC1CC(C)(C)CCN(CCOC)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is BIURVRGXSFSXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2)5-6-14(7-8-16-4)11(15)10(9-12)13-3/h10,13H,5-9H2,1-4H3.
What are the key properties of 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 228.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22984710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).