1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride

C26H42Cl2N2O2 — CID 16806817

IUPAC1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H40N2O2.2ClH/c29-25(19-28-9-7-27(8-10-28)18-21-4-2-1-3-5-21)20-30-11-6-26-15-22-12-23(16-26)14-24(13-22)17-26;;/h1-5,22-25,29H,6-20H2;2*1H
InChIKeyCIOBIXHKVXFEBK-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.63
Rot. Bonds9

About 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride

1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 16806817) has the molecular formula C26H42Cl2N2O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID16806817
Molecular FormulaC26H42Cl2N2O2
Molecular Weight485.54 g/mol
Exact Mass484.26
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H40N2O2.2ClH/c29-25(19-28-9-7-27(8-10-28)18-21-4-2-1-3-5-21)20-30-11-6-26-15-22-12-23(16-26)14-24(13-22)17-26;;/h1-5,22-25,29H,6-20H2;2*1H
InChIKeyCIOBIXHKVXFEBK-UHFFFAOYSA-N
XLogP4.63
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 16806817) is 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride is Cl.Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is CIOBIXHKVXFEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2.2ClH/c29-25(19-28-9-7-27(8-10-28)18-21-4-2-1-3-5-21)20-30-11-6-26-15-22-12-23(16-26)14-24(13-22)17-26;;/h1-5,22-25,29H,6-20H2;2*1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 485.54 g/mol, XLogP of 4.63, 9 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-benzylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 16806817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).