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

C21H27N3O4 — CID 2997626

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILESOC(COCC1COc2ccccc2O1)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N3O4/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
InChIKeyBKFQFMXWDFWBCA-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.42
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 2997626) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 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.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
PubChem CID2997626
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILESOC(COCC1COc2ccccc2O1)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N3O4/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
InChIKeyBKFQFMXWDFWBCA-UHFFFAOYSA-N
XLogP1.42
TPSA67.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.42
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?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (CID 2997626) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.
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?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is 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?
The InChIKey is BKFQFMXWDFWBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/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.
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?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 385.46 g/mol, XLogP of 1.42, 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 is sourced from PubChem (CID 2997626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).