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

C14H26N2O2 — CID 22985146

IUPAC5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one
SMILESCNC1CC(C)CCN(CC2CCOCC2)C1=O
InChIInChI=1S/C14H26N2O2/c1-11-3-6-16(14(17)13(9-11)15-2)10-12-4-7-18-8-5-12/h11-13,15H,3-10H2,1-2H3
InChIKeyGQXVRAVMEOZGAM-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.26
Rot. Bonds3

About 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one

5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one (PubChem CID 22985146) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one
PubChem CID22985146
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one
SMILESCNC1CC(C)CCN(CC2CCOCC2)C1=O
InChIInChI=1S/C14H26N2O2/c1-11-3-6-16(14(17)13(9-11)15-2)10-12-4-7-18-8-5-12/h11-13,15H,3-10H2,1-2H3
InChIKeyGQXVRAVMEOZGAM-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one?
The IUPAC name of 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one (CID 22985146) is 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one.
What is the SMILES notation for 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one?
The canonical SMILES for 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one is CNC1CC(C)CCN(CC2CCOCC2)C1=O.
What is the InChIKey of 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one?
The InChIKey is GQXVRAVMEOZGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-11-3-6-16(14(17)13(9-11)15-2)10-12-4-7-18-8-5-12/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one?
5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one has a molecular weight of 254.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylamino)-1-(oxan-4-ylmethyl)azepan-2-one is sourced from PubChem (CID 22985146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).