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

C25H37FN2O2 — CID 2770538

IUPAC1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESOC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H37FN2O2/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
InChIKeyCYPNYGZHBRYJOW-UHFFFAOYSA-N
MW416.58 g/mol
LogP3.93
Rot. Bonds8

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

1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 2770538) has the molecular formula C25H37FN2O2 and a molecular weight of 416.58 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID2770538
Molecular FormulaC25H37FN2O2
Molecular Weight416.58 g/mol
Exact Mass416.28
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESOC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H37FN2O2/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
InChIKeyCYPNYGZHBRYJOW-UHFFFAOYSA-N
XLogP3.93
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 53.93
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-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769
1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 16804888
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28640274
1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4193508
(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
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734908
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98184986
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734909
(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-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 2770538) is 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is 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?
The InChIKey is CYPNYGZHBRYJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O2/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.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 416.58 g/mol, XLogP of 3.93, 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 is sourced from PubChem (CID 2770538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).