(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone

C22H27NO2 — CID 95555458

IUPAC(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H](CCc3ccccc3C)C2)cc1O
InChIInChI=1S/C22H27NO2/c1-16-6-3-4-8-19(16)12-10-18-7-5-13-23(15-18)22(25)20-11-9-17(2)21(24)14-20/h3-4,6,8-9,11,14,18,24H,5,7,10,12-13,15H2,1-2H3/t18-/m1/s1
InChIKeyWHLRKYCKQKDSBQ-GOSISDBHSA-N
MW337.46 g/mol
LogP4.49
Rot. Bonds4

About (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone

(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 95555458) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID95555458
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H](CCc3ccccc3C)C2)cc1O
InChIInChI=1S/C22H27NO2/c1-16-6-3-4-8-19(16)12-10-18-7-5-13-23(15-18)22(25)20-11-9-17(2)21(24)14-20/h3-4,6,8-9,11,14,18,24H,5,7,10,12-13,15H2,1-2H3/t18-/m1/s1
InChIKeyWHLRKYCKQKDSBQ-GOSISDBHSA-N
XLogP4.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42361597
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-7-yl)methanone
CID 95553487
1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 25386216
2-cyclopropyl-1-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 26390637
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 26407024
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
[3-(2-hydroxyethyl)piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 103957620
(1-methylcyclopropyl)-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 25458378
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 29028808
1-[5-[3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 45220879

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone (CID 95555458) is (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@H](CCc3ccccc3C)C2)cc1O.
What is the InChIKey of (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is WHLRKYCKQKDSBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27NO2/c1-16-6-3-4-8-19(16)12-10-18-7-5-13-23(15-18)22(25)20-11-9-17(2)21(24)14-20/h3-4,6,8-9,11,14,18,24H,5,7,10,12-13,15H2,1-2H3/t18-/m1/s1.
What are the key properties of (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone?
(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 337.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95555458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).