1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride

C24H37Cl3N2O2 — CID 18592892

IUPAC1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H35ClN2O2.2ClH/c25-22-3-1-18(2-4-22)15-26-5-7-27(8-6-26)16-23(28)17-29-24-12-19-9-20(13-24)11-21(10-19)14-24;;/h1-4,19-21,23,28H,5-17H2;2*1H
InChIKeyFKEZAYJCFQJDFK-UHFFFAOYSA-N
MW491.93 g/mol
LogP4.65
Rot. Bonds7

About 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride

1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 18592892) has the molecular formula C24H37Cl3N2O2 and a molecular weight of 491.93 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID18592892
Molecular FormulaC24H37Cl3N2O2
Molecular Weight491.93 g/mol
Exact Mass490.19
IUPAC Name1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H35ClN2O2.2ClH/c25-22-3-1-18(2-4-22)15-26-5-7-27(8-6-26)16-23(28)17-29-24-12-19-9-20(13-24)11-21(10-19)14-24;;/h1-4,19-21,23,28H,5-17H2;2*1H
InChIKeyFKEZAYJCFQJDFK-UHFFFAOYSA-N
XLogP4.65
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride (CID 18592892) is 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride is Cl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is FKEZAYJCFQJDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O2.2ClH/c25-22-3-1-18(2-4-22)15-26-5-7-27(8-6-26)16-23(28)17-29-24-12-19-9-20(13-24)11-21(10-19)14-24;;/h1-4,19-21,23,28H,5-17H2;2*1H.
What are the key properties of 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 491.93 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 18592892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).