1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

C25H40Cl2N2O2 — CID 2769768

IUPAC1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H38N2O2.2ClH/c28-24(18-26-7-9-27(10-8-26)23-4-2-1-3-5-23)19-29-11-6-25-15-20-12-21(16-25)14-22(13-20)17-25;;/h1-5,20-22,24,28H,6-19H2;2*1H
InChIKeyXSDGOHALRXSIGI-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.64
Rot. Bonds8

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

1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 2769768) has the molecular formula C25H40Cl2N2O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID2769768
Molecular FormulaC25H40Cl2N2O2
Molecular Weight471.51 g/mol
Exact Mass470.25
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H38N2O2.2ClH/c28-24(18-26-7-9-27(10-8-26)23-4-2-1-3-5-23)19-29-11-6-25-15-20-12-21(16-25)14-22(13-20)17-25;;/h1-5,20-22,24,28H,6-19H2;2*1H
InChIKeyXSDGOHALRXSIGI-UHFFFAOYSA-N
XLogP4.64
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 2769768) is 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is Cl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is XSDGOHALRXSIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2.2ClH/c28-24(18-26-7-9-27(10-8-26)23-4-2-1-3-5-23)19-29-11-6-25-15-20-12-21(16-25)14-22(13-20)17-25;;/h1-5,20-22,24,28H,6-19H2;2*1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 471.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 2769768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).