2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol

C22H27NO6 — CID 16746291

IUPAC2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(CCN2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C22H27NO6/c1-25-16-12-18(24)22(21(13-16)26-2)17(5-6-23-7-9-27-10-8-23)15-3-4-19-20(11-15)29-14-28-19/h3-4,11-13,17,24H,5-10,14H2,1-2H3
InChIKeyKCIUACKPUBEVEC-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.99
Rot. Bonds7

About 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol

2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol (PubChem CID 16746291) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol
PubChem CID16746291
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(CCN2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C22H27NO6/c1-25-16-12-18(24)22(21(13-16)26-2)17(5-6-23-7-9-27-10-8-23)15-3-4-19-20(11-15)29-14-28-19/h3-4,11-13,17,24H,5-10,14H2,1-2H3
InChIKeyKCIUACKPUBEVEC-UHFFFAOYSA-N
XLogP2.99
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol (CID 16746291) is 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol is COc1cc(O)c(C(CCN2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol?
The InChIKey is KCIUACKPUBEVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-25-16-12-18(24)22(21(13-16)26-2)17(5-6-23-7-9-27-10-8-23)15-3-4-19-20(11-15)29-14-28-19/h3-4,11-13,17,24H,5-10,14H2,1-2H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol?
2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol has a molecular weight of 401.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpropyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 16746291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).