2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone

C22H27NO3 — CID 46445731

IUPAC2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C22H27NO3/c1-16-7-6-8-17(2)22(16)26-15-20(24)23-13-11-19(12-14-23)21(25)18-9-4-3-5-10-18/h3-10,19,21,25H,11-15H2,1-2H3
InChIKeyBHEOCTSPZFFASE-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.65
Rot. Bonds5

About 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone

2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 46445731) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
PubChem CID46445731
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C22H27NO3/c1-16-7-6-8-17(2)22(16)26-15-20(24)23-13-11-19(12-14-23)21(25)18-9-4-3-5-10-18/h3-10,19,21,25H,11-15H2,1-2H3
InChIKeyBHEOCTSPZFFASE-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 134023893
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
2-(2,6-dimethylphenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39363116
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
1-(4-aminopiperidin-1-yl)-2-(2,6-dimethylphenoxy)ethanone;hydrochloride
CID 119376715
3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156670
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
N-benzyl-1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-4-carboxamide
CID 26456516
3-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 86927635
2-(2,6-dichlorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 55589570
2-(2,6-dimethylphenoxy)-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55956198

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone (CID 46445731) is 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone is Cc1cccc(C)c1OCC(=O)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is BHEOCTSPZFFASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16-7-6-8-17(2)22(16)26-15-20(24)23-13-11-19(12-14-23)21(25)18-9-4-3-5-10-18/h3-10,19,21,25H,11-15H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 353.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 46445731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).