1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol

C14H22N2O3 — CID 58326089

IUPAC1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol
SMILES[2H]C([2H])([2H])Oc1ccccc1OC([2H])([2H])C([2H])(O)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])NC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H22N2O3/c1-18-13-4-2-3-5-14(13)19-11-12(17)10-16-8-6-15-7-9-16/h2-5,12,15,17H,6-11H2,1H3/i1D3,6D2,7D2,8D2,9D2,10D2,11D2,12D
InChIKeyHVPPJURUTODQOY-ILVXFZMRSA-N
MW282.44 g/mol
LogP0.34
Rot. Bonds7

About 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol

1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol (PubChem CID 58326089) has the molecular formula C14H22N2O3 and a molecular weight of 282.44 g/mol. Its IUPAC name is 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol
PubChem CID58326089
Molecular FormulaC14H22N2O3
Molecular Weight282.44 g/mol
Exact Mass282.26
IUPAC Name1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol
SMILES[2H]C([2H])([2H])Oc1ccccc1OC([2H])([2H])C([2H])(O)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])NC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H22N2O3/c1-18-13-4-2-3-5-14(13)19-11-12(17)10-16-8-6-15-7-9-16/h2-5,12,15,17H,6-11H2,1H3/i1D3,6D2,7D2,8D2,9D2,10D2,11D2,12D
InChIKeyHVPPJURUTODQOY-ILVXFZMRSA-N
XLogP0.34
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol with MolForge

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Related Compounds

N-[2,6-bis(trideuteriomethyl)phenyl]-2,2-dideuterio-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 59864559
N-(2,6-dimethylphenyl)-2-[4-[1,1,3,3-tetradeuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25161201
N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 59864557
N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160502
1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
CID 131709095
N-[2,6-bis(trideuteriomethyl)phenyl]-2,2-dideuterio-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25157151
N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 71315746
N-(3,4,5-trideuterio-2,6-dimethylphenyl)-2-[4-[2,3,3-trideuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25160499
1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]propan-2-one
CID 58326063
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
1-(2-methoxyphenoxy)propan-2-ol
CID 22036327
bis(3-[2,6-bis(trideuteriomethyl)phenyl]-1,1-dideuterio-1-[4-[1,1,3,3-tetradeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one);bis(1,1-dideuterio-3-(2,6-dimethylphenyl)-1-[4-[1,1,3,3-tetradeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one);bis(1,1-dideuterio-1-[4-[1,1,3,3-tetradeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenyl]propan-2-one);bis(1,1-dideuterio-1-[4-[1,1,3,3-tetradeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-3-(3,4,5-trideuterio-2,6-dimethylphenyl)propan-2-one)
CID 159630867

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol?
The IUPAC name of 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol (CID 58326089) is 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol is [2H]C([2H])([2H])Oc1ccccc1OC([2H])([2H])C([2H])(O)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])NC([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol?
The InChIKey is HVPPJURUTODQOY-ILVXFZMRSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-18-13-4-2-3-5-14(13)19-11-12(17)10-16-8-6-15-7-9-16/h2-5,12,15,17H,6-11H2,1H3/i1D3,6D2,7D2,8D2,9D2,10D2,11D2,12D.
What are the key properties of 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol?
1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol has a molecular weight of 282.44 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentadeuterio-1-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-3-[2-(trideuteriomethoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 58326089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).