ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one

C19H42N2O2 — CID 171800197

IUPACethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one
SMILESCC.CC.CC.CC(=O)CN1CCC(OCC2CN(C)C2)CC1
InChIInChI=1S/C13H24N2O2.3C2H6/c1-11(16)7-15-5-3-13(4-6-15)17-10-12-8-14(2)9-12;3*1-2/h12-13H,3-10H2,1-2H3;3*1-2H3
InChIKeyXLYKASAJESPHOF-UHFFFAOYSA-N
MW330.56 g/mol
LogP3.70
Rot. Bonds5

About ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one

ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one (PubChem CID 171800197) has the molecular formula C19H42N2O2 and a molecular weight of 330.56 g/mol. Its IUPAC name is ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Nameethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one
PubChem CID171800197
Molecular FormulaC19H42N2O2
Molecular Weight330.56 g/mol
Exact Mass330.32
IUPAC Nameethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one
SMILESCC.CC.CC.CC(=O)CN1CCC(OCC2CN(C)C2)CC1
InChIInChI=1S/C13H24N2O2.3C2H6/c1-11(16)7-15-5-3-13(4-6-15)17-10-12-8-14(2)9-12;3*1-2/h12-13H,3-10H2,1-2H3;3*1-2H3
InChIKeyXLYKASAJESPHOF-UHFFFAOYSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1-[3-[(1-methylpiperidin-4-yl)oxymethyl]azetidin-1-yl]butan-2-one
CID 171799934
1-[4-[4-(Dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-3-methylbutan-2-one
CID 171800204
1-[4-[(1-Methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one
CID 171800198

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one?
The IUPAC name of ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one (CID 171800197) is ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one.
What is the SMILES notation for ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one?
The canonical SMILES for ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one is CC.CC.CC.CC(=O)CN1CCC(OCC2CN(C)C2)CC1.
What is the InChIKey of ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one?
The InChIKey is XLYKASAJESPHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.3C2H6/c1-11(16)7-15-5-3-13(4-6-15)17-10-12-8-14(2)9-12;3*1-2/h12-13H,3-10H2,1-2H3;3*1-2H3.
What are the key properties of ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one?
ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one has a molecular weight of 330.56 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(1-methylazetidin-3-yl)methoxy]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 171800197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).