3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride

C12H17ClN2O2 — CID 169439716

IUPAC3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride
SMILESCl.[2H]C1([2H])CN(c2cccc3c2OCCO3)CC([2H])([2H])N1
InChIInChI=1S/C12H16N2O2.ClH/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12;/h1-3,13H,4-9H2;1H/i4D2,5D2;
InChIKeyJFSOSUNPIXJCIX-HGFPCDIYSA-N
MW260.76 g/mol
LogP1.29
Rot. Bonds1

About 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride

3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride (PubChem CID 169439716) has the molecular formula C12H17ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride
PubChem CID169439716
Molecular FormulaC12H17ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.12
IUPAC Name3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride
SMILESCl.[2H]C1([2H])CN(c2cccc3c2OCCO3)CC([2H])([2H])N1
InChIInChI=1S/C12H16N2O2.ClH/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12;/h1-3,13H,4-9H2;1H/i4D2,5D2;
InChIKeyJFSOSUNPIXJCIX-HGFPCDIYSA-N
XLogP1.29
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane
CID 174913050
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
[4-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]-piperazin-1-ylmethanone
CID 118063528
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl)piperidin-4-amine
CID 15839978
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid
CID 141075686
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazine
CID 15410409
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine;yttrium
CID 58356862
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine
CID 10873075

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride?
The IUPAC name of 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride (CID 169439716) is 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride.
What is the SMILES notation for 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride?
The canonical SMILES for 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride is Cl.[2H]C1([2H])CN(c2cccc3c2OCCO3)CC([2H])([2H])N1.
What is the InChIKey of 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride?
The InChIKey is JFSOSUNPIXJCIX-HGFPCDIYSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12;/h1-3,13H,4-9H2;1H/i4D2,5D2;.
What are the key properties of 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride?
3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride is sourced from PubChem (CID 169439716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).