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

C25H39Cl2FN2O2 — CID 2770537

IUPAC1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H37FN2O2.2ClH/c26-23-3-1-2-4-24(23)28-8-6-27(7-9-28)17-22(29)18-30-10-5-25-14-19-11-20(15-25)13-21(12-19)16-25;;/h1-4,19-22,29H,5-18H2;2*1H
InChIKeyDOECNSGXUPIUFQ-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.78
Rot. Bonds8

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

1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 2770537) has the molecular formula C25H39Cl2FN2O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID2770537
Molecular FormulaC25H39Cl2FN2O2
Molecular Weight489.50 g/mol
Exact Mass488.24
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H37FN2O2.2ClH/c26-23-3-1-2-4-24(23)28-8-6-27(7-9-28)17-22(29)18-30-10-5-25-14-19-11-20(15-25)13-21(12-19)16-25;;/h1-4,19-22,29H,5-18H2;2*1H
InChIKeyDOECNSGXUPIUFQ-UHFFFAOYSA-N
XLogP4.78
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.78
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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Related Compounds

1-[(4-Tert-butylcyclohexyl)oxy]-3-(4-phenyl-1-piperazinyl)-2-propanol dihydrochloride
CID 9550615
1-[4-(4-Fluorophenyl)-1-piperazinyl]-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol
CID 2891703
1-(Adamantan-1-yloxy)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-2-ol hydrochloride
CID 18592882
1-(1-Adamantanyloxy)-3-{4-[m-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propanol
CID 18592883
1-(2-Bornanyloxy)-3-[4-(p-fluorophenyl)-1-piperazinyl]-2-propanol
CID 18593485
3-(Bicyclo[2.2.1]hept-2-ylmethoxy)-1-(4-phenylpiperazinyl)propan-2-ol
CID 43842299
(S)-1-(2,2-diphenylethoxy)-3-[4-(p-fluorophenyl)-1-piperazinyl]-2-propanol
CID 51696312
1-[2-(Adamantan-1-YL)ethoxy]-3-(4-phenylpiperazin-1-YL)propan-2-OL dihydrochloride
CID 2769768
1-[2-(Adamantan-1-yl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 16806817
1-[(Adamantan-1-yl)methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 18593202
1-[(Adamantan-1-yl)methoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol hydrochloride
CID 18593206
1-[2-(1-Adamantyl)ethoxy]-3-[4-(4-fluorophenyl)-1-piperazinyl]-2-propanol
CID 606394

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 2770537) is 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is Cl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is DOECNSGXUPIUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O2.2ClH/c26-23-3-1-2-4-24(23)28-8-6-27(7-9-28)17-22(29)18-30-10-5-25-14-19-11-20(15-25)13-21(12-19)16-25;;/h1-4,19-22,29H,5-18H2;2*1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 489.50 g/mol, XLogP of 4.78, 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-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 2770537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).