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

C13H24N2O2 — CID 22985065

IUPAC4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(CC2CCCO2)CCCC1C
InChIInChI=1S/C13H24N2O2/c1-10-5-3-7-15(13(16)12(10)14-2)9-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3
InChIKeyAUQOGEBNSHGQGI-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.01
Rot. Bonds3

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

4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one (PubChem CID 22985065) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one
PubChem CID22985065
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(CC2CCCO2)CCCC1C
InChIInChI=1S/C13H24N2O2/c1-10-5-3-7-15(13(16)12(10)14-2)9-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3
InChIKeyAUQOGEBNSHGQGI-UHFFFAOYSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one (CID 22985065) is 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one is CNC1C(=O)N(CC2CCCO2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one?
The InChIKey is AUQOGEBNSHGQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-10-5-3-7-15(13(16)12(10)14-2)9-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one?
4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one has a molecular weight of 240.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 22985065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).