1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride

C21H38ClNO2 — CID 2834357

IUPAC1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
SMILESCC1CCN(CC(O)COCCC23CC4CC(CC(C4)C2)C3)CC1.Cl
InChIInChI=1S/C21H37NO2.ClH/c1-16-2-5-22(6-3-16)14-20(23)15-24-7-4-21-11-17-8-18(12-21)10-19(9-17)13-21;/h16-20,23H,2-15H2,1H3;1H
InChIKeyFLFPFQLVPIAIJC-UHFFFAOYSA-N
MW371.99 g/mol
LogP4.12
Rot. Bonds7

About 1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride

1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride (PubChem CID 2834357) has the molecular formula C21H38ClNO2 and a molecular weight of 371.99 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
PubChem CID2834357
Molecular FormulaC21H38ClNO2
Molecular Weight371.99 g/mol
Exact Mass371.26
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
SMILESCC1CCN(CC(O)COCCC23CC4CC(CC(C4)C2)C3)CC1.Cl
InChIInChI=1S/C21H37NO2.ClH/c1-16-2-5-22(6-3-16)14-20(23)15-24-7-4-21-11-17-8-18(12-21)10-19(9-17)13-21;/h16-20,23H,2-15H2,1H3;1H
InChIKeyFLFPFQLVPIAIJC-UHFFFAOYSA-N
XLogP4.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.99
LogP ≤ 54.12
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-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride (CID 2834357) is 1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride is CC1CCN(CC(O)COCCC23CC4CC(CC(C4)C2)C3)CC1.Cl.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is FLFPFQLVPIAIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2.ClH/c1-16-2-5-22(6-3-16)14-20(23)15-24-7-4-21-11-17-8-18(12-21)10-19(9-17)13-21;/h16-20,23H,2-15H2,1H3;1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 371.99 g/mol, XLogP of 4.12, 7 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-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 2834357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).