1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

C21H28ClN3O4 — CID 6603670

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N3O4.ClH/c25-17(13-23-9-11-24(12-10-23)21-7-3-4-8-22-21)14-26-15-18-16-27-19-5-1-2-6-20(19)28-18;/h1-8,17-18,25H,9-16H2;1H
InChIKeyCGWSCIIATZEODD-UHFFFAOYSA-N
MW421.93 g/mol
LogP1.84
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 6603670) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID6603670
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N3O4.ClH/c25-17(13-23-9-11-24(12-10-23)21-7-3-4-8-22-21)14-26-15-18-16-27-19-5-1-2-6-20(19)28-18;/h1-8,17-18,25H,9-16H2;1H
InChIKeyCGWSCIIATZEODD-UHFFFAOYSA-N
XLogP1.84
TPSA67.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 6603670) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is Cl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is CGWSCIIATZEODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.ClH/c25-17(13-23-9-11-24(12-10-23)21-7-3-4-8-22-21)14-26-15-18-16-27-19-5-1-2-6-20(19)28-18;/h1-8,17-18,25H,9-16H2;1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 6603670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).