2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone

C22H27NO3 — CID 162817774

IUPAC2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
SMILESCN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1cccc(O)c1
InChIInChI=1S/C22H27NO3/c1-23-18(14-21(25)16-7-3-2-4-8-16)10-6-11-19(23)15-22(26)17-9-5-12-20(24)13-17/h2-5,7-9,12-13,18-19,22,24,26H,6,10-11,14-15H2,1H3
InChIKeyDPEDTDJRBRBGNW-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.94
Rot. Bonds6

About 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone

2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone (PubChem CID 162817774) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
PubChem CID162817774
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
SMILESCN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1cccc(O)c1
InChIInChI=1S/C22H27NO3/c1-23-18(14-21(25)16-7-3-2-4-8-16)10-6-11-19(23)15-22(26)17-9-5-12-20(24)13-17/h2-5,7-9,12-13,18-19,22,24,26H,6,10-11,14-15H2,1H3
InChIKeyDPEDTDJRBRBGNW-UHFFFAOYSA-N
XLogP3.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone chloride
CID 71296873
2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
CID 162817773
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride
CID 46230942
[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] acetate
CID 74412786
[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-phenylmethanone
CID 11899996
2,4-bis(4-chlorophenyl)-1,5-bis(1-methyl-6-phenacylpiperidin-2-yl)pentan-3-one
CID 174409321
[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate
CID 75180091
2-[(6R)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanone
CID 11393016
1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
CID 22719915
2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone
CID 11908456
2-(1-methyl-6-phenylpiperidin-2-yl)-1-phenylethanol
CID 70540871
2-[1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]-1-phenylethanone
CID 86785890

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone (CID 162817774) is 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone is CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1cccc(O)c1.
What is the InChIKey of 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone?
The InChIKey is DPEDTDJRBRBGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-23-18(14-21(25)16-7-3-2-4-8-16)10-6-11-19(23)15-22(26)17-9-5-12-20(24)13-17/h2-5,7-9,12-13,18-19,22,24,26H,6,10-11,14-15H2,1H3.
What are the key properties of 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone?
2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone has a molecular weight of 353.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 162817774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).