1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone

C17H25NO2 — CID 7380342

IUPAC1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C17H25NO2/c1-13-10-14(2)12-18(11-13)8-9-20-17-6-4-16(5-7-17)15(3)19/h4-7,13-14H,8-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyGUJMBRIMFOMAJZ-KBPBESRZSA-N
MW275.39 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone

1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone (PubChem CID 7380342) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
PubChem CID7380342
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C17H25NO2/c1-13-10-14(2)12-18(11-13)8-9-20-17-6-4-16(5-7-17)15(3)19/h4-7,13-14H,8-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyGUJMBRIMFOMAJZ-KBPBESRZSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzohydrazide
CID 63569886
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299047
3,5-dimethyl-1-[3-(4-prop-1-en-2-ylphenoxy)propyl]piperidine
CID 23150286
1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7157868
1-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]ethanone
CID 7380535
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide
CID 100691005
1-[2-(4-methoxyphenoxy)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121719
(2S)-N-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methoxy-2-methylbutanamide
CID 100693908
(2R)-N-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methoxy-2-methylbutanamide
CID 100693894

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone (CID 7380342) is 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone is CC(=O)c1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone?
The InChIKey is GUJMBRIMFOMAJZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-10-14(2)12-18(11-13)8-9-20-17-6-4-16(5-7-17)15(3)19/h4-7,13-14H,8-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone?
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone has a molecular weight of 275.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 7380342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).