1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride

C25H38Cl2N2O2 — CID 16832242

IUPAC1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COCC23CC4CC(CC(C4)C2)C3)CC1.Cl
InChIInChI=1S/C25H37ClN2O2.ClH/c1-18-2-3-22(26)11-24(18)28-6-4-27(5-7-28)15-23(29)16-30-17-25-12-19-8-20(13-25)10-21(9-19)14-25;/h2-3,11,19-21,23,29H,4-10,12-17H2,1H3;1H
InChIKeyZKTWKIVMMOPAKN-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.79
Rot. Bonds7

About 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride

1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 16832242) has the molecular formula C25H38Cl2N2O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
PubChem CID16832242
Molecular FormulaC25H38Cl2N2O2
Molecular Weight469.50 g/mol
Exact Mass468.23
IUPAC Name1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COCC23CC4CC(CC(C4)C2)C3)CC1.Cl
InChIInChI=1S/C25H37ClN2O2.ClH/c1-18-2-3-22(26)11-24(18)28-6-4-27(5-7-28)15-23(29)16-30-17-25-12-19-8-20(13-25)10-21(9-19)14-25;/h2-3,11,19-21,23,29H,4-10,12-17H2,1H3;1H
InChIKeyZKTWKIVMMOPAKN-UHFFFAOYSA-N
XLogP4.79
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride (CID 16832242) is 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride is Cc1ccc(Cl)cc1N1CCN(CC(O)COCC23CC4CC(CC(C4)C2)C3)CC1.Cl.
What is the InChIKey of 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The InChIKey is ZKTWKIVMMOPAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O2.ClH/c1-18-2-3-22(26)11-24(18)28-6-4-27(5-7-28)15-23(29)16-30-17-25-12-19-8-20(13-25)10-21(9-19)14-25;/h2-3,11,19-21,23,29H,4-10,12-17H2,1H3;1H.
What are the key properties of 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 469.50 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 16832242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).