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

C18H27NO3 — CID 7157868

IUPAC1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)CN2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C18H27NO3/c1-13-8-14(2)10-19(9-13)11-17(21)12-22-18-6-4-16(5-7-18)15(3)20/h4-7,13-14,17,21H,8-12H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyXUUMJMMQAPWYAE-ZQIUZPCESA-N
MW305.42 g/mol
LogP2.61
Rot. Bonds6

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

1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 7157868) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID7157868
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)CN2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C18H27NO3/c1-13-8-14(2)10-19(9-13)11-17(21)12-22-18-6-4-16(5-7-18)15(3)20/h4-7,13-14,17,21H,8-12H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyXUUMJMMQAPWYAE-ZQIUZPCESA-N
XLogP2.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581
1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone chloride
CID 53313566
N-[4-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 51422964
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
1-(4-tert-butylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415688
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (CID 7157868) is 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@@H](O)CN2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is XUUMJMMQAPWYAE-ZQIUZPCESA-N. The full InChI is InChI=1S/C18H27NO3/c1-13-8-14(2)10-19(9-13)11-17(21)12-22-18-6-4-16(5-7-18)15(3)20/h4-7,13-14,17,21H,8-12H2,1-3H3/t13-,14-,17-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 305.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 7157868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).