1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride

C22H40ClNO2 — CID 2843714

IUPAC1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride
SMILESCCC1CCCCN1CC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C22H39NO2.ClH/c1-2-20-5-3-4-7-23(20)15-21(24)16-25-8-6-22-12-17-9-18(13-22)11-19(10-17)14-22;/h17-21,24H,2-16H2,1H3;1H
InChIKeyCHEYHTSSSIRASF-UHFFFAOYSA-N
MW386.02 g/mol
LogP4.66
Rot. Bonds8

About 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride

1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride (PubChem CID 2843714) has the molecular formula C22H40ClNO2 and a molecular weight of 386.02 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride
PubChem CID2843714
Molecular FormulaC22H40ClNO2
Molecular Weight386.02 g/mol
Exact Mass385.27
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride
SMILESCCC1CCCCN1CC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C22H39NO2.ClH/c1-2-20-5-3-4-7-23(20)15-21(24)16-25-8-6-22-12-17-9-18(13-22)11-19(10-17)14-22;/h17-21,24H,2-16H2,1H3;1H
InChIKeyCHEYHTSSSIRASF-UHFFFAOYSA-N
XLogP4.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.02
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride (CID 2843714) is 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride is CCC1CCCCN1CC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is CHEYHTSSSIRASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2.ClH/c1-2-20-5-3-4-7-23(20)15-21(24)16-25-8-6-22-12-17-9-18(13-22)11-19(10-17)14-22;/h17-21,24H,2-16H2,1H3;1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 386.02 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethoxy]-3-(2-ethylpiperidin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 2843714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).