1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone

C16H24NO2+ — CID 7379412

IUPAC1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC[NH+]1CCC[C@@H](C)C1
InChIInChI=1S/C16H23NO2/c1-13-6-5-9-17(12-13)10-11-19-16-8-4-3-7-15(16)14(2)18/h3-4,7-8,13H,5-6,9-12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyTZVJNJMOBARIOQ-CYBMUJFWSA-O
MW262.37 g/mol
LogP1.58
Rot. Bonds5

About 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone

1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone (PubChem CID 7379412) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
PubChem CID7379412
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC[NH+]1CCC[C@@H](C)C1
InChIInChI=1S/C16H23NO2/c1-13-6-5-9-17(12-13)10-11-19-16-8-4-3-7-15(16)14(2)18/h3-4,7-8,13H,5-6,9-12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyTZVJNJMOBARIOQ-CYBMUJFWSA-O
XLogP1.58
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
1-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]phenyl]ethanone
CID 7380245
1-[2-[2-(3-methylcyclohexyl)oxyethoxy]phenyl]ethanone
CID 43793785
3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
CID 7394819
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394124
(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium
CID 7410666
1-[2-[2-[cycloheptyl(methyl)amino]ethoxy]phenyl]ethanone
CID 43233074
1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one
CID 7394000
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
1-[2-[[(1R,2S)-2-methylcyclohexyl]methoxy]phenyl]ethanone
CID 143528643

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone (CID 7379412) is 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCC[NH+]1CCC[C@@H](C)C1.
What is the InChIKey of 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone?
The InChIKey is TZVJNJMOBARIOQ-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H23NO2/c1-13-6-5-9-17(12-13)10-11-19-16-8-4-3-7-15(16)14(2)18/h3-4,7-8,13H,5-6,9-12H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone?
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone has a molecular weight of 262.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 7379412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).