2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C23H36N2O3 — CID 155991983

IUPAC2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCc1ccc(OCC2(O)CCCN(CC(=O)N3C(C)CCCC3C)C2)cc1C
InChIInChI=1S/C23H36N2O3/c1-17-9-10-21(13-18(17)2)28-16-23(27)11-6-12-24(15-23)14-22(26)25-19(3)7-5-8-20(25)4/h9-10,13,19-20,27H,5-8,11-12,14-16H2,1-4H3
InChIKeyFQLHJFBHIIMPSM-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.30
Rot. Bonds5

About 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 155991983) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID155991983
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCc1ccc(OCC2(O)CCCN(CC(=O)N3C(C)CCCC3C)C2)cc1C
InChIInChI=1S/C23H36N2O3/c1-17-9-10-21(13-18(17)2)28-16-23(27)11-6-12-24(15-23)14-22(26)25-19(3)7-5-8-20(25)4/h9-10,13,19-20,27H,5-8,11-12,14-16H2,1-4H3
InChIKeyFQLHJFBHIIMPSM-UHFFFAOYSA-N
XLogP3.30
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
CID 155991968
N-[4-(difluoromethoxy)phenyl]-2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155991987
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
CID 155991971
N-[2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-oxoethyl]acetamide
CID 155991676
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171147036
N-(5-fluoro-2-methylphenyl)-2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155991884
2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide
CID 129453545
4-[(1-hydroxycyclopentyl)methoxy]-2-methylbenzoic acid
CID 107671203
2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 132766898
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 155991595
N,N-diethyl-2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155990783
2-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764302

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 155991983) is 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is Cc1ccc(OCC2(O)CCCN(CC(=O)N3C(C)CCCC3C)C2)cc1C.
What is the InChIKey of 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is FQLHJFBHIIMPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-17-9-10-21(13-18(17)2)28-16-23(27)11-6-12-24(15-23)14-22(26)25-19(3)7-5-8-20(25)4/h9-10,13,19-20,27H,5-8,11-12,14-16H2,1-4H3.
What are the key properties of 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 388.55 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 155991983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).