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

C22H28N2O4 — CID 1365785

IUPAC(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESO[C@H](COC[C@@H]1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H28N2O4/c25-19(14-23-10-12-24(13-11-23)18-6-2-1-3-7-18)15-26-16-20-17-27-21-8-4-5-9-22(21)28-20/h1-9,19-20,25H,10-17H2/t19-,20+/m0/s1
InChIKeyXHXYSTCDXYAYST-VQTJNVASSA-N
MW384.48 g/mol
LogP2.03
Rot. Bonds7

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

(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 1365785) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID1365785
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESO[C@H](COC[C@@H]1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H28N2O4/c25-19(14-23-10-12-24(13-11-23)18-6-2-1-3-7-18)15-26-16-20-17-27-21-8-4-5-9-22(21)28-20/h1-9,19-20,25H,10-17H2/t19-,20+/m0/s1
InChIKeyXHXYSTCDXYAYST-VQTJNVASSA-N
XLogP2.03
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 1039922
(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
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-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2867285
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride
CID 16800998
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
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
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 4745271
(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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 1365785) is (2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is O[C@H](COC[C@@H]1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is XHXYSTCDXYAYST-VQTJNVASSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-19(14-23-10-12-24(13-11-23)18-6-2-1-3-7-18)15-26-16-20-17-27-21-8-4-5-9-22(21)28-20/h1-9,19-20,25H,10-17H2/t19-,20+/m0/s1.
What are the key properties of (2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 384.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 1365785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).