2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone

C22H27NO4 — CID 162817773

IUPAC2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
SMILESCN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1cccc(O)c1O
InChIInChI=1S/C22H27NO4/c1-23-16(13-20(25)15-7-3-2-4-8-15)9-5-10-17(23)14-21(26)18-11-6-12-19(24)22(18)27/h2-4,6-8,11-12,16-17,21,24,26-27H,5,9-10,13-14H2,1H3
InChIKeyUUCZXFFJDVBFML-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.65
Rot. Bonds6

About 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone

2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone (PubChem CID 162817773) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
PubChem CID162817773
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
SMILESCN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1cccc(O)c1O
InChIInChI=1S/C22H27NO4/c1-23-16(13-20(25)15-7-3-2-4-8-15)9-5-10-17(23)14-21(26)18-11-6-12-19(24)22(18)27/h2-4,6-8,11-12,16-17,21,24,26-27H,5,9-10,13-14H2,1H3
InChIKeyUUCZXFFJDVBFML-UHFFFAOYSA-N
XLogP3.65
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone chloride
CID 71296873
2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
CID 162817774
[(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
2,4-bis(4-chlorophenyl)-1,5-bis(1-methyl-6-phenacylpiperidin-2-yl)pentan-3-one
CID 174409321
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
[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-phenylmethanone
CID 11899996
[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate
CID 75180091
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone
CID 11908456

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone (CID 162817773) is 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone is CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1cccc(O)c1O.
What is the InChIKey of 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone?
The InChIKey is UUCZXFFJDVBFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-23-16(13-20(25)15-7-3-2-4-8-15)9-5-10-17(23)14-21(26)18-11-6-12-19(24)22(18)27/h2-4,6-8,11-12,16-17,21,24,26-27H,5,9-10,13-14H2,1H3.
What are the key properties of 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone?
2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone has a molecular weight of 369.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 162817773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).