(2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol

C38H40N2O12 — CID 45483226

IUPAC(2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol
SMILESO[C@H](CNCCNC[C@@H](O)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C38H40N2O12/c41-27(17-43-37(23-1-5-29-33(11-23)49-19-45-29)24-2-6-30-34(12-24)50-20-46-30)15-39-9-10-40-16-28(42)18-44-38(25-3-7-31-35(13-25)51-21-47-31)26-4-8-32-36(14-26)52-22-48-32/h1-8,11-14,27-28,37-42H,9-10,15-22H2/t27-,28-/m1/s1
InChIKeyBPAQBOKUVJFZCX-VSGBNLITSA-N
MW716.74 g/mol
LogP3.41
Rot. Bonds17

About (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol

(2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol (PubChem CID 45483226) has the molecular formula C38H40N2O12 and a molecular weight of 716.74 g/mol. Its IUPAC name is (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol
PubChem CID45483226
Molecular FormulaC38H40N2O12
Molecular Weight716.74 g/mol
Exact Mass716.26
IUPAC Name(2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol
SMILESO[C@H](CNCCNC[C@@H](O)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C38H40N2O12/c41-27(17-43-37(23-1-5-29-33(11-23)49-19-45-29)24-2-6-30-34(12-24)50-20-46-30)15-39-9-10-40-16-28(42)18-44-38(25-3-7-31-35(13-25)51-21-47-31)26-4-8-32-36(14-26)52-22-48-32/h1-8,11-14,27-28,37-42H,9-10,15-22H2/t27-,28-/m1/s1
InChIKeyBPAQBOKUVJFZCX-VSGBNLITSA-N
XLogP3.41
TPSA156.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.74
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol
CID 45483223
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83113305
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
2-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethoxy]acetamide
CID 106237685
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol?
The IUPAC name of (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol (CID 45483226) is (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol is O[C@H](CNCCNC[C@@H](O)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol?
The InChIKey is BPAQBOKUVJFZCX-VSGBNLITSA-N. The full InChI is InChI=1S/C38H40N2O12/c41-27(17-43-37(23-1-5-29-33(11-23)49-19-45-29)24-2-6-30-34(12-24)50-20-46-30)15-39-9-10-40-16-28(42)18-44-38(25-3-7-31-35(13-25)51-21-47-31)26-4-8-32-36(14-26)52-22-48-32/h1-8,11-14,27-28,37-42H,9-10,15-22H2/t27-,28-/m1/s1.
What are the key properties of (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol?
(2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol has a molecular weight of 716.74 g/mol, XLogP of 3.41, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[bis(1,3-benzodioxol-5-yl)methoxy]-3-[2-[[(2R)-3-[bis(1,3-benzodioxol-5-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 45483226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).