1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one

C13H20N2O2 — CID 20589724

IUPAC1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(c2ccoc2)CCCC1(C)C
InChIInChI=1S/C13H20N2O2/c1-13(2)6-4-7-15(10-5-8-17-9-10)12(16)11(13)14-3/h5,8-9,11,14H,4,6-7H2,1-3H3
InChIKeyJKNPZYVITLUPNW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.02
Rot. Bonds2

About 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one

1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 20589724) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one
PubChem CID20589724
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(c2ccoc2)CCCC1(C)C
InChIInChI=1S/C13H20N2O2/c1-13(2)6-4-7-15(10-5-8-17-9-10)12(16)11(13)14-3/h5,8-9,11,14H,4,6-7H2,1-3H3
InChIKeyJKNPZYVITLUPNW-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

1-(Furan-2-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one
CID 20589706
1-(Furan-2-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 20589708
1-(Furan-2-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one
CID 20589710
1-(Furan-3-yl)-3-(methylamino)azepan-2-one
CID 20589723
1-(Furan-3-yl)-4-methyl-3-(methylamino)azepan-2-one
CID 20589725
1-(Furan-3-yl)-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 20589726
1-(Furan-3-yl)-5-methyl-3-(methylamino)azepan-2-one
CID 20589727
1-(Furan-3-yl)-6,6-dimethyl-3-(methylamino)azepan-2-one
CID 20589728
1-(Furan-3-yl)-6-methyl-3-(methylamino)azepan-2-one
CID 20589729
1-(Furan-3-yl)-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 20589730
1-(Furan-3-yl)-7-methyl-3-(methylamino)azepan-2-one
CID 20589731
4-(Furan-3-yl)-6-(methylamino)-1,4-oxazepan-5-one
CID 20589881

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one (CID 20589724) is 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one is CNC1C(=O)N(c2ccoc2)CCCC1(C)C.
What is the InChIKey of 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is JKNPZYVITLUPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2)6-4-7-15(10-5-8-17-9-10)12(16)11(13)14-3/h5,8-9,11,14H,4,6-7H2,1-3H3.
What are the key properties of 1-(furan-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one?
1-(furan-3-yl)-4,4-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-3-yl)-4,4-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).