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

C15H28N2O2 — CID 22985111

IUPAC5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CCCOC2)C1=O
InChIInChI=1S/C15H28N2O2/c1-15(2)6-7-17(14(18)13(9-15)16-3)10-12-5-4-8-19-11-12/h12-13,16H,4-11H2,1-3H3
InChIKeyZNZWOJYNLQDFSW-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.65
Rot. Bonds3

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

5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one (PubChem CID 22985111) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one
PubChem CID22985111
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CCCOC2)C1=O
InChIInChI=1S/C15H28N2O2/c1-15(2)6-7-17(14(18)13(9-15)16-3)10-12-5-4-8-19-11-12/h12-13,16H,4-11H2,1-3H3
InChIKeyZNZWOJYNLQDFSW-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one?
The IUPAC name of 5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one (CID 22985111) is 5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one is CNC1CC(C)(C)CCN(CC2CCCOC2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one?
The InChIKey is ZNZWOJYNLQDFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2)6-7-17(14(18)13(9-15)16-3)10-12-5-4-8-19-11-12/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one?
5,5-dimethyl-3-(methylamino)-1-(oxan-3-ylmethyl)azepan-2-one has a molecular weight of 268.40 g/mol, XLogP of 1.65, 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-(oxan-3-ylmethyl)azepan-2-one is sourced from PubChem (CID 22985111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).