1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C17H30Cl2N2O5 — CID 16806863

IUPAC1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCOc1cccc(OC)c1OCC(O)CN1CCN(CCO)CC1.Cl.Cl
InChIInChI=1S/C17H28N2O5.2ClH/c1-22-15-4-3-5-16(23-2)17(15)24-13-14(21)12-19-8-6-18(7-9-19)10-11-20;;/h3-5,14,20-21H,6-13H2,1-2H3;2*1H
InChIKeyWTRSLACRXVMWGR-UHFFFAOYSA-N
MW413.34 g/mol
LogP0.90
Rot. Bonds9

About 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 16806863) has the molecular formula C17H30Cl2N2O5 and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID16806863
Molecular FormulaC17H30Cl2N2O5
Molecular Weight413.34 g/mol
Exact Mass412.15
IUPAC Name1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCOc1cccc(OC)c1OCC(O)CN1CCN(CCO)CC1.Cl.Cl
InChIInChI=1S/C17H28N2O5.2ClH/c1-22-15-4-3-5-16(23-2)17(15)24-13-14(21)12-19-8-6-18(7-9-19)10-11-20;;/h3-5,14,20-21H,6-13H2,1-2H3;2*1H
InChIKeyWTRSLACRXVMWGR-UHFFFAOYSA-N
XLogP0.90
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3522870
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 29169851
1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2866483
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
1-(2,6-dimethylphenoxy)-3-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 54598123
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol
CID 43842332
1-(2,6-dimethoxyphenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 3530693
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 28868765

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 16806863) is 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride is COc1cccc(OC)c1OCC(O)CN1CCN(CCO)CC1.Cl.Cl.
What is the InChIKey of 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is WTRSLACRXVMWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5.2ClH/c1-22-15-4-3-5-16(23-2)17(15)24-13-14(21)12-19-8-6-18(7-9-19)10-11-20;;/h3-5,14,20-21H,6-13H2,1-2H3;2*1H.
What are the key properties of 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 413.34 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16806863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).