(2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride

C20H24ClNO3 — CID 3050459

IUPAC(2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride
SMILESCOc1ccc([C@@H]2CC(=O)[C@@](C)(O)CN2Cc2ccccc2)cc1.Cl
InChIInChI=1S/C20H23NO3.ClH/c1-20(23)14-21(13-15-6-4-3-5-7-15)18(12-19(20)22)16-8-10-17(24-2)11-9-16;/h3-11,18,23H,12-14H2,1-2H3;1H/t18-,20-;/m0./s1
InChIKeyFBYQIWZEXRFLBC-MKSBGGEFSA-N
MW361.87 g/mol
LogP3.38
Rot. Bonds4

About (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride

(2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride (PubChem CID 3050459) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride
PubChem CID3050459
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride
SMILESCOc1ccc([C@@H]2CC(=O)[C@@](C)(O)CN2Cc2ccccc2)cc1.Cl
InChIInChI=1S/C20H23NO3.ClH/c1-20(23)14-21(13-15-6-4-3-5-7-15)18(12-19(20)22)16-8-10-17(24-2)11-9-16;/h3-11,18,23H,12-14H2,1-2H3;1H/t18-,20-;/m0./s1
InChIKeyFBYQIWZEXRFLBC-MKSBGGEFSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-one
CID 367137
(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
1-Cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
CID 10409196
3-(4-Methoxyphenyl)-1-phenyl-3-(piperidin-1-yl)propan-1-one--hydrogen chloride (1/1)
CID 91138
4-Piperidone, 6-equatorial-(2,4-dimethoxyphenyl)-1-equatorial,3-axial-dimethyl-3-equatorial-hydroxy-, hydrochloride
CID 3050451
3,4-Piperidinediol, 1,3-dimethyl-6-(4-methoxyphenyl)-, hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051056
2,6-Bis(4-methoxyphenyl)-3,5-dimethyl-1-nitroso-4-piperidinone
CID 362604
1-benzyl-4-(2,2-dimethylpropanoyl)-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
CID 5067132
2,6-Bis(4-methoxyphenyl)-4-oxo-3-phenylpiperidine-1-carbonitrile
CID 56683427
(2R,3S,6S)-1-allyl-2,6-bis(4-methoxyphenyl)-3-methyl-piperidin-4-one
CID 71451466
4-((2E)-3-phenylprop-2-enoyl)-3-hydroxy-1-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyrrolin-2-one
CID 5349071
1-Benzyl-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydropyridin-4-one
CID 56588370

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride?
The IUPAC name of (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride (CID 3050459) is (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride.
What is the SMILES notation for (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride?
The canonical SMILES for (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride is COc1ccc([C@@H]2CC(=O)[C@@](C)(O)CN2Cc2ccccc2)cc1.Cl.
What is the InChIKey of (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride?
The InChIKey is FBYQIWZEXRFLBC-MKSBGGEFSA-N. The full InChI is InChI=1S/C20H23NO3.ClH/c1-20(23)14-21(13-15-6-4-3-5-7-15)18(12-19(20)22)16-8-10-17(24-2)11-9-16;/h3-11,18,23H,12-14H2,1-2H3;1H/t18-,20-;/m0./s1.
What are the key properties of (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride?
(2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride has a molecular weight of 361.87 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-benzyl-5-hydroxy-2-(4-methoxyphenyl)-5-methylpiperidin-4-one;hydrochloride is sourced from PubChem (CID 3050459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).