1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

C21H27N2O4+ — CID 4753659

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESOC(COCc1ccc2c(c1)OCO2)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N2O4/c24-19(15-25-14-17-6-7-20-21(12-17)27-16-26-20)13-22-8-10-23(11-9-22)18-4-2-1-3-5-18/h1-7,12,19,24H,8-11,13-16H2/p+1
InChIKeyXZSVDAGMYFUYLW-UHFFFAOYSA-O
MW371.46 g/mol
LogP0.70
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 4753659) has the molecular formula C21H27N2O4+ and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID4753659
Molecular FormulaC21H27N2O4+
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESOC(COCc1ccc2c(c1)OCO2)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N2O4/c24-19(15-25-14-17-6-7-20-21(12-17)27-16-26-20)13-22-8-10-23(11-9-22)18-4-2-1-3-5-18/h1-7,12,19,24H,8-11,13-16H2/p+1
InChIKeyXZSVDAGMYFUYLW-UHFFFAOYSA-O
XLogP0.70
TPSA55.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7441857
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7441747
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 8005106
(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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol
CID 7481987
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (CID 4753659) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is OC(COCc1ccc2c(c1)OCO2)C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is XZSVDAGMYFUYLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O4/c24-19(15-25-14-17-6-7-20-21(12-17)27-16-26-20)13-22-8-10-23(11-9-22)18-4-2-1-3-5-18/h1-7,12,19,24H,8-11,13-16H2/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 371.46 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 4753659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).