2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol

C21H27N2O5+ — CID 2381540

IUPAC2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N2O5/c24-17(14-26-13-16-5-6-20-21(11-16)28-15-27-20)12-22-7-9-23(10-8-22)18-3-1-2-4-19(18)25/h1-6,11,17,24-25H,7-10,12-15H2/p+1/t17-/m1/s1
InChIKeyLYSUJPSSIBAEND-QGZVFWFLSA-O
MW387.46 g/mol
LogP0.40
Rot. Bonds7

About 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol

2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol (PubChem CID 2381540) has the molecular formula C21H27N2O5+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
PubChem CID2381540
Molecular FormulaC21H27N2O5+
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC Name2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N2O5/c24-17(14-26-13-16-5-6-20-21(11-16)28-15-27-20)12-22-7-9-23(10-8-22)18-3-1-2-4-19(18)25/h1-6,11,17,24-25H,7-10,12-15H2/p+1/t17-/m1/s1
InChIKeyLYSUJPSSIBAEND-QGZVFWFLSA-O
XLogP0.40
TPSA75.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7441857
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046953
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7441747
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2920080

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol?
The IUPAC name of 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol (CID 2381540) is 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol.
What is the SMILES notation for 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol?
The canonical SMILES for 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol is Oc1ccccc1N1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol?
The InChIKey is LYSUJPSSIBAEND-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H26N2O5/c24-17(14-26-13-16-5-6-20-21(11-16)28-15-27-20)12-22-7-9-23(10-8-22)18-3-1-2-4-19(18)25/h1-6,11,17,24-25H,7-10,12-15H2/p+1/t17-/m1/s1.
What are the key properties of 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol?
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol has a molecular weight of 387.46 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol is sourced from PubChem (CID 2381540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).