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

C12H22N2O2 — CID 22984909

IUPAC3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(CC2CCCO2)C1=O
InChIInChI=1S/C12H22N2O2/c1-13-11-6-2-3-7-14(12(11)15)9-10-5-4-8-16-10/h10-11,13H,2-9H2,1H3
InChIKeyUJBDHMAVUSJQIY-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.77
Rot. Bonds3

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

3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one (PubChem CID 22984909) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one
PubChem CID22984909
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(CC2CCCO2)C1=O
InChIInChI=1S/C12H22N2O2/c1-13-11-6-2-3-7-14(12(11)15)9-10-5-4-8-16-10/h10-11,13H,2-9H2,1H3
InChIKeyUJBDHMAVUSJQIY-UHFFFAOYSA-N
XLogP0.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one (CID 22984909) is 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one is CNC1CCCCN(CC2CCCO2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one?
The InChIKey is UJBDHMAVUSJQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-13-11-6-2-3-7-14(12(11)15)9-10-5-4-8-16-10/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one?
3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 22984909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).