1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

C21H38N2O3 — CID 2867092

IUPAC1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(CC(O)COCCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H38N2O3/c24-7-6-22-2-4-23(5-3-22)15-20(25)16-26-8-1-21-12-17-9-18(13-21)11-19(10-17)14-21/h17-20,24-25H,1-16H2
InChIKeyCKNAGKLOJXSPJL-UHFFFAOYSA-N
MW366.55 g/mol
LogP1.58
Rot. Bonds9

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

1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 2867092) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID2867092
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(CC(O)COCCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H38N2O3/c24-7-6-22-2-4-23(5-3-22)15-20(25)16-26-8-1-21-12-17-9-18(13-21)11-19(10-17)14-21/h17-20,24-25H,1-16H2
InChIKeyCKNAGKLOJXSPJL-UHFFFAOYSA-N
XLogP1.58
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803
1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 2870462
(2R)-1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058348
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42443395
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770538
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070606
1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 4258046
(2R)-1-[2-(1-adamantyl)ethoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 7482174
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4193508
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 124853517

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (CID 2867092) is 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is OCCN1CCN(CC(O)COCCC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is CKNAGKLOJXSPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3/c24-7-6-22-2-4-23(5-3-22)15-20(25)16-26-8-1-21-12-17-9-18(13-21)11-19(10-17)14-21/h17-20,24-25H,1-16H2.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 366.55 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2867092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).