1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one

C12H24N2O2 — CID 22984714

IUPAC1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(CCOC)C1=O
InChIInChI=1S/C12H24N2O2/c1-12(2)7-5-6-10(13-3)11(15)14(12)8-9-16-4/h10,13H,5-9H2,1-4H3
InChIKeyGQUSPNPVTFXESZ-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.01
Rot. Bonds4

About 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one

1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 22984714) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one
PubChem CID22984714
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(CCOC)C1=O
InChIInChI=1S/C12H24N2O2/c1-12(2)7-5-6-10(13-3)11(15)14(12)8-9-16-4/h10,13H,5-9H2,1-4H3
InChIKeyGQUSPNPVTFXESZ-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one (CID 22984714) is 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one is CNC1CCCC(C)(C)N(CCOC)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is GQUSPNPVTFXESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2)7-5-6-10(13-3)11(15)14(12)8-9-16-4/h10,13H,5-9H2,1-4H3.
What are the key properties of 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one?
1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 228.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22984714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).