1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride

C24H38Cl2N2O2 — CID 53297657

IUPAC1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
SMILESCc1ccc(OCC(O)CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1.Cl.Cl
InChIInChI=1S/C24H36N2O2.2ClH/c1-18-2-4-23(5-3-18)28-17-22(27)16-25-6-8-26(9-7-25)24-13-19-10-20(14-24)12-21(11-19)15-24;;/h2-5,19-22,27H,6-17H2,1H3;2*1H
InChIKeyNLPHZZBTFXMECH-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.16
Rot. Bonds6

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

1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride (PubChem CID 53297657) has the molecular formula C24H38Cl2N2O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
PubChem CID53297657
Molecular FormulaC24H38Cl2N2O2
Molecular Weight457.49 g/mol
Exact Mass456.23
IUPAC Name1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
SMILESCc1ccc(OCC(O)CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1.Cl.Cl
InChIInChI=1S/C24H36N2O2.2ClH/c1-18-2-4-23(5-3-18)28-17-22(27)16-25-6-8-26(9-7-25)24-13-19-10-20(14-24)12-21(11-19)15-24;;/h2-5,19-22,27H,6-17H2,1H3;2*1H
InChIKeyNLPHZZBTFXMECH-UHFFFAOYSA-N
XLogP4.16
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-methylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 86928518
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806820
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
ethane;1-(4-methylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 144771734
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7120853
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2921756

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride (CID 53297657) is 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride is Cc1ccc(OCC(O)CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride?
The InChIKey is NLPHZZBTFXMECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2.2ClH/c1-18-2-4-23(5-3-18)28-17-22(27)16-25-6-8-26(9-7-25)24-13-19-10-20(14-24)12-21(11-19)15-24;;/h2-5,19-22,27H,6-17H2,1H3;2*1H.
What are the key properties of 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride?
1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride has a molecular weight of 457.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 53297657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).