1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride

C24H38Cl2N2O2 — CID 18592890

IUPAC1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H36N2O2.2ClH/c27-23(18-28-24-13-20-10-21(14-24)12-22(11-20)15-24)17-26-8-6-25(7-9-26)16-19-4-2-1-3-5-19;;/h1-5,20-23,27H,6-18H2;2*1H
InChIKeyBNHSLOUWVCIDQU-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.99
Rot. Bonds7

About 1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride

1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 18592890) has the molecular formula C24H38Cl2N2O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID18592890
Molecular FormulaC24H38Cl2N2O2
Molecular Weight457.49 g/mol
Exact Mass456.23
IUPAC Name1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H36N2O2.2ClH/c27-23(18-28-24-13-20-10-21(14-24)12-22(11-20)15-24)17-26-8-6-25(7-9-26)16-19-4-2-1-3-5-19;;/h1-5,20-23,27H,6-18H2;2*1H
InChIKeyBNHSLOUWVCIDQU-UHFFFAOYSA-N
XLogP3.99
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.99
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-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 18592890) is 1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride is Cl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is BNHSLOUWVCIDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2.2ClH/c27-23(18-28-24-13-20-10-21(14-24)12-22(11-20)15-24)17-26-8-6-25(7-9-26)16-19-4-2-1-3-5-19;;/h1-5,20-23,27H,6-18H2;2*1H.
What are the key properties of 1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-(1-adamantyloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 457.49 g/mol, XLogP of 3.99, 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-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 18592890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).