(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

C16H24N2O5 — CID 2134501

IUPAC(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O5/c19-8-7-17-3-5-18(6-4-17)10-13(20)11-21-14-1-2-15-16(9-14)23-12-22-15/h1-2,9,13,19-20H,3-8,10-12H2/t13-/m1/s1
InChIKeyPORWVOMZVPCLCA-CYBMUJFWSA-N
MW324.38 g/mol
LogP-0.24
Rot. Bonds7

About (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 2134501) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID2134501
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O5/c19-8-7-17-3-5-18(6-4-17)10-13(20)11-21-14-1-2-15-16(9-14)23-12-22-15/h1-2,9,13,19-20H,3-8,10-12H2/t13-/m1/s1
InChIKeyPORWVOMZVPCLCA-CYBMUJFWSA-N
XLogP-0.24
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 6603270
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 6602971
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
1-(4-aminophenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 43575187
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 782845

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (CID 2134501) is (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is OCCN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is PORWVOMZVPCLCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O5/c19-8-7-17-3-5-18(6-4-17)10-13(20)11-21-14-1-2-15-16(9-14)23-12-22-15/h1-2,9,13,19-20H,3-8,10-12H2/t13-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 324.38 g/mol, XLogP of -0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2134501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).