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

C23H30NO5+ — CID 2137617

IUPAC(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
SMILESO[C@@H](COC[C@H]1COc2ccccc2O1)C[N+]1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C23H30NO5/c25-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-24(10-12-26-13-11-24)14-19-6-2-1-3-7-19/h1-9,20-21,25H,10-18H2/q+1/t20-,21+/m1/s1
InChIKeyABLIITXQHKILBI-RTWAWAEBSA-N
MW400.50 g/mol
LogP2.25
Rot. Bonds8

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

(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol (PubChem CID 2137617) has the molecular formula C23H30NO5+ and a molecular weight of 400.50 g/mol. Its IUPAC name is (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
PubChem CID2137617
Molecular FormulaC23H30NO5+
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
SMILESO[C@@H](COC[C@H]1COc2ccccc2O1)C[N+]1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C23H30NO5/c25-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-24(10-12-26-13-11-24)14-19-6-2-1-3-7-19/h1-9,20-21,25H,10-18H2/q+1/t20-,21+/m1/s1
InChIKeyABLIITXQHKILBI-RTWAWAEBSA-N
XLogP2.25
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 2308359
methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate
CID 25318291
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 4745271
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 1039922
1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
CID 43842233
(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1365785
(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
cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium
CID 6945168
1-(cyclopentylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol
CID 18838021
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride
CID 18774538
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?
The IUPAC name of (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol (CID 2137617) is (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol is O[C@@H](COC[C@H]1COc2ccccc2O1)C[N+]1(Cc2ccccc2)CCOCC1.
What is the InChIKey of (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?
The InChIKey is ABLIITXQHKILBI-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H30NO5/c25-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-24(10-12-26-13-11-24)14-19-6-2-1-3-7-19/h1-9,20-21,25H,10-18H2/q+1/t20-,21+/m1/s1.
What are the key properties of (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?
(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol has a molecular weight of 400.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol is sourced from PubChem (CID 2137617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).