(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

C26H38N2O4 — CID 51629005

IUPAC(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(C)c(OC[C@@H](O)CN2CCN(C[C@H](O)COc3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C26H38N2O4/c1-19-5-7-21(3)25(13-19)31-17-23(29)15-27-9-11-28(12-10-27)16-24(30)18-32-26-14-20(2)6-8-22(26)4/h5-8,13-14,23-24,29-30H,9-12,15-18H2,1-4H3/t23-,24-/m0/s1
InChIKeyJBTLCKCVJHHEIW-ZEQRLZLVSA-N
MW442.60 g/mol
LogP2.72
Rot. Bonds10

About (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 51629005) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
PubChem CID51629005
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(C)c(OC[C@@H](O)CN2CCN(C[C@H](O)COc3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C26H38N2O4/c1-19-5-7-21(3)25(13-19)31-17-23(29)15-27-9-11-28(12-10-27)16-24(30)18-32-26-14-20(2)6-8-22(26)4/h5-8,13-14,23-24,29-30H,9-12,15-18H2,1-4H3/t23-,24-/m0/s1
InChIKeyJBTLCKCVJHHEIW-ZEQRLZLVSA-N
XLogP2.72
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
CID 110899794
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240
1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 2951769
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 51629103
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (CID 51629005) is (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is Cc1ccc(C)c(OC[C@@H](O)CN2CCN(C[C@H](O)COc3cc(C)ccc3C)CC2)c1.
What is the InChIKey of (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is JBTLCKCVJHHEIW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-19-5-7-21(3)25(13-19)31-17-23(29)15-27-9-11-28(12-10-27)16-24(30)18-32-26-14-20(2)6-8-22(26)4/h5-8,13-14,23-24,29-30H,9-12,15-18H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 442.60 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 51629005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).