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

C25H38N2O2 — CID 2769769

IUPAC1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESOC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H38N2O2/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
InChIKeyQCGSCIRCIXEDFR-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.79
Rot. Bonds8

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

1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 2769769) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID2769769
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESOC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H38N2O2/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
InChIKeyQCGSCIRCIXEDFR-UHFFFAOYSA-N
XLogP3.79
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.79
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-(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
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770538
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
(2R)-1-[2-(1-adamantyl)ethoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 7482174
(2R)-1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058348
1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2867092
1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 2870462
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42443395

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 2769769) is 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is 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?
The InChIKey is QCGSCIRCIXEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/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.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 398.59 g/mol, XLogP of 3.79, 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 is sourced from PubChem (CID 2769769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).