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

C22H27NO3 — CID 134023893

IUPAC2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC(C(O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H27NO3/c1-16-8-9-20(17(2)14-16)26-15-21(24)23-12-10-19(11-13-23)22(25)18-6-4-3-5-7-18/h3-9,14,19,22,25H,10-13,15H2,1-2H3
InChIKeySPTQNVKFDADTQW-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.65
Rot. Bonds5

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

2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 134023893) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
PubChem CID134023893
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC(C(O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H27NO3/c1-16-8-9-20(17(2)14-16)26-15-21(24)23-12-10-19(11-13-23)22(25)18-6-4-3-5-7-18/h3-9,14,19,22,25H,10-13,15H2,1-2H3
InChIKeySPTQNVKFDADTQW-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

3-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 86927635
2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 46445731
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119375533
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
CID 134023990
benzyl N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564276
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
1-(3-aminopyrrolidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119482915

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone (CID 134023893) is 2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCC(C(O)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is SPTQNVKFDADTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16-8-9-20(17(2)14-16)26-15-21(24)23-12-10-19(11-13-23)22(25)18-6-4-3-5-7-18/h3-9,14,19,22,25H,10-13,15H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?
2-(2,4-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-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134023893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).