3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol

C21H44N4O3 — CID 154933003

IUPAC3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol
SMILESCC(C)N1CCN(CC(CO)OCC(C)(CO)N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C21H44N4O3/c1-18(2)23-8-6-22(7-9-23)14-20(15-26)28-17-21(5,16-27)25-12-10-24(11-13-25)19(3)4/h18-20,26-27H,6-17H2,1-5H3
InChIKeyHKUVWHJOESCMGZ-UHFFFAOYSA-N
MW400.61 g/mol
LogP0.17
Rot. Bonds10

About 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol

3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol (PubChem CID 154933003) has the molecular formula C21H44N4O3 and a molecular weight of 400.61 g/mol. Its IUPAC name is 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol
PubChem CID154933003
Molecular FormulaC21H44N4O3
Molecular Weight400.61 g/mol
Exact Mass400.34
IUPAC Name3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol
SMILESCC(C)N1CCN(CC(CO)OCC(C)(CO)N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C21H44N4O3/c1-18(2)23-8-6-22(7-9-23)14-20(15-26)28-17-21(5,16-27)25-12-10-24(11-13-25)19(3)4/h18-20,26-27H,6-17H2,1-5H3
InChIKeyHKUVWHJOESCMGZ-UHFFFAOYSA-N
XLogP0.17
TPSA62.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-[2-Hydroxy-2-(4-methylpiperazin-1-yl)ethoxy]-3-(4-methylpiperazin-1-yl)propan-1-ol
CID 57198493
[1-[2-Acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate
CID 69331191
2-(2,2-Dimethylmorpholin-4-yl)ethanol;(1,4-dimethylpiperazin-2-yl)methanol
CID 89581914
(2R)-1-(4-tert-butylpiperazin-1-yl)-3-(2,2-dimethylpropoxy)propan-2-ol
CID 126654360
(2S)-1-(4-tert-butylpiperazin-1-yl)-3-(2,2-dimethylpropoxy)propan-2-ol
CID 126654379
2-[4-[1-[2-Hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propoxy]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-ol
CID 129196726
[(2R)-4-methylmorpholin-2-yl]methanol;2-[(4-methylpiperazin-1-yl)methyl]propane-1,3-diol
CID 144877432
4-Tert-butyl-1-[2-[2-(4-tert-butylpiperazin-1-yl)-3-(2-methoxyethoxy)propoxy]ethyl]-2,2-dimethylpiperazine
CID 146529065
[1-[4-[2-[[(2R)-1,4-dimethylpiperazin-2-yl]methoxy]ethyl]piperazin-1-yl]cyclopropyl]methanol
CID 155019674
[(2R)-4-[2-methyl-1-[(4-propan-2-ylmorpholin-2-yl)methoxy]propan-2-yl]morpholin-2-yl]methanol
CID 156171931
(1S)-1-[(2R)-4-[1-[(1S)-1-[(2S)-4-propan-2-ylmorpholin-2-yl]ethoxy]propan-2-yl]morpholin-2-yl]ethanol
CID 156186085
(4-Methylmorpholin-2-yl)methanol;1-methyl-4-(oxetan-3-yl)piperazine;2-[(4-methylpiperazin-1-yl)methyl]propane-1,3-diol
CID 157452715

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol?
The IUPAC name of 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol (CID 154933003) is 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol.
What is the SMILES notation for 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol?
The canonical SMILES for 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol is CC(C)N1CCN(CC(CO)OCC(C)(CO)N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol?
The InChIKey is HKUVWHJOESCMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O3/c1-18(2)23-8-6-22(7-9-23)14-20(15-26)28-17-21(5,16-27)25-12-10-24(11-13-25)19(3)4/h18-20,26-27H,6-17H2,1-5H3.
What are the key properties of 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol?
3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol has a molecular weight of 400.61 g/mol, XLogP of 0.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-3-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]oxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 154933003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).