(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol

C23H30N2O4 — CID 1039922

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
SMILESO[C@H](COC[C@H]1COc2ccccc2O1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30N2O4/c26-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-25-12-10-24(11-13-25)14-19-6-2-1-3-7-19/h1-9,20-21,26H,10-18H2/t20-,21-/m0/s1
InChIKeyQLFFDCJFQDUGNE-SFTDATJTSA-N
MW398.50 g/mol
LogP2.02
Rot. Bonds8

About (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol

(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol (PubChem CID 1039922) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
PubChem CID1039922
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
SMILESO[C@H](COC[C@H]1COc2ccccc2O1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30N2O4/c26-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-25-12-10-24(11-13-25)14-19-6-2-1-3-7-19/h1-9,20-21,26H,10-18H2/t20-,21-/m0/s1
InChIKeyQLFFDCJFQDUGNE-SFTDATJTSA-N
XLogP2.02
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride
CID 16800998
(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1365785
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770548
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2867285
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride
CID 18774538
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol
CID 1365791
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 2133660
(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 2137617
2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892741
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6948271
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7024470

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol (CID 1039922) is (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol is O[C@H](COC[C@H]1COc2ccccc2O1)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?
The InChIKey is QLFFDCJFQDUGNE-SFTDATJTSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-25-12-10-24(11-13-25)14-19-6-2-1-3-7-19/h1-9,20-21,26H,10-18H2/t20-,21-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol has a molecular weight of 398.50 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol is sourced from PubChem (CID 1039922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).