1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one

C13H20N2O2 — CID 20589708

IUPAC1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(c2ccco2)C1=O
InChIInChI=1S/C13H20N2O2/c1-13(2)6-7-15(11-5-4-8-17-11)12(16)10(9-13)14-3/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyJPZPGXNBZYIHPQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.02
Rot. Bonds2

About 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one

1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 20589708) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one
PubChem CID20589708
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(c2ccco2)C1=O
InChIInChI=1S/C13H20N2O2/c1-13(2)6-7-15(11-5-4-8-17-11)12(16)10(9-13)14-3/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyJPZPGXNBZYIHPQ-UHFFFAOYSA-N
XLogP2.02
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Furyl-acryloyl-glycyl-leucinamide
CID 69565047
Furyl-acryloyl-alanyl-lysine
CID 129670956
1-(Furan-2-yl)-3-(methylamino)azepan-2-one
CID 20589705
1-(Furan-2-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one
CID 20589706
1-(Furan-2-yl)-4-methyl-3-(methylamino)azepan-2-one
CID 20589707
1-(Furan-2-yl)-5-methyl-3-(methylamino)azepan-2-one
CID 20589709
1-(Furan-2-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one
CID 20589710
1-(Furan-2-yl)-6-methyl-3-(methylamino)azepan-2-one
CID 20589711
1-(Furan-2-yl)-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 20589712
1-(Furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one
CID 20589713
1-(Furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one
CID 20589724
1-(Furan-3-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 20589726

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one (CID 20589708) is 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one is CNC1CC(C)(C)CCN(c2ccco2)C1=O.
What is the InChIKey of 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is JPZPGXNBZYIHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2)6-7-15(11-5-4-8-17-11)12(16)10(9-13)14-3/h4-5,8,10,14H,6-7,9H2,1-3H3.
What are the key properties of 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).