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

C25H37ClN2O2 — CID 4193508

IUPAC1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
SMILESOC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H37ClN2O2/c26-22-2-1-3-23(13-22)28-7-5-27(6-8-28)17-24(29)18-30-9-4-25-14-19-10-20(15-25)12-21(11-19)16-25/h1-3,13,19-21,24,29H,4-12,14-18H2
InChIKeyPGOWGFSPDQEGDV-UHFFFAOYSA-N
MW433.04 g/mol
LogP4.45
Rot. Bonds8

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

1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 4193508) has the molecular formula C25H37ClN2O2 and a molecular weight of 433.04 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID4193508
Molecular FormulaC25H37ClN2O2
Molecular Weight433.04 g/mol
Exact Mass432.25
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
SMILESOC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H37ClN2O2/c26-22-2-1-3-23(13-22)28-7-5-27(6-8-28)17-24(29)18-30-9-4-25-14-19-10-20(15-25)12-21(11-19)16-25/h1-3,13,19-21,24,29H,4-12,14-18H2
InChIKeyPGOWGFSPDQEGDV-UHFFFAOYSA-N
XLogP4.45
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 54.45
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-phenylpiperazin-1-yl)propan-2-ol
CID 2769769
(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
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
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
(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-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 3665847

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol (CID 4193508) is 1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol is OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is PGOWGFSPDQEGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O2/c26-22-2-1-3-23(13-22)28-7-5-27(6-8-28)17-24(29)18-30-9-4-25-14-19-10-20(15-25)12-21(11-19)16-25/h1-3,13,19-21,24,29H,4-12,14-18H2.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 433.04 g/mol, XLogP of 4.45, 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-(3-chlorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4193508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).