1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C25H40Cl2N2O3 — CID 16806820

IUPAC1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C25H38N2O3.2ClH/c28-10-9-26-5-7-27(8-6-26)17-23(29)18-30-24-3-1-22(2-4-24)25-14-19-11-20(15-25)13-21(12-19)16-25;;/h1-4,19-21,23,28-29H,5-18H2;2*1H
InChIKeyYIIGGEWERMYHFY-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.35
Rot. Bonds8

About 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 16806820) has the molecular formula C25H40Cl2N2O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID16806820
Molecular FormulaC25H40Cl2N2O3
Molecular Weight487.51 g/mol
Exact Mass486.24
IUPAC Name1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C25H38N2O3.2ClH/c28-10-9-26-5-7-27(8-6-26)17-23(29)18-30-24-3-1-22(2-4-24)25-14-19-11-20(15-25)13-21(12-19)16-25;;/h1-4,19-21,23,28-29H,5-18H2;2*1H
InChIKeyYIIGGEWERMYHFY-UHFFFAOYSA-N
XLogP3.35
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7120853
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol chloride
CID 21237452
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2921756
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28640274
1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
CID 21237461
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 30930085
1-(4-aminophenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 43575187
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
4-[4-(1-adamantyl)phenoxy]-1-piperidin-1-ylbutan-2-ol
CID 130269238
1-(4-cyclohexylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 44787153

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 16806820) is 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride is Cl.Cl.OCCN1CCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is YIIGGEWERMYHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3.2ClH/c28-10-9-26-5-7-27(8-6-26)17-23(29)18-30-24-3-1-22(2-4-24)25-14-19-11-20(15-25)13-21(12-19)16-25;;/h1-4,19-21,23,28-29H,5-18H2;2*1H.
What are the key properties of 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 487.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16806820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).