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

C24H36Cl2N2O2 — CID 18593206

IUPAC1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCl.OC(COCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H35ClN2O2.ClH/c25-21-2-1-3-22(11-21)27-6-4-26(5-7-27)15-23(28)16-29-17-24-12-18-8-19(13-24)10-20(9-18)14-24;/h1-3,11,18-20,23,28H,4-10,12-17H2;1H
InChIKeyURYZGISDSVBKCA-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.48
Rot. Bonds7

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

1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 18593206) has the molecular formula C24H36Cl2N2O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
PubChem CID18593206
Molecular FormulaC24H36Cl2N2O2
Molecular Weight455.47 g/mol
Exact Mass454.22
IUPAC Name1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCl.OC(COCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H35ClN2O2.ClH/c25-21-2-1-3-22(11-21)27-6-4-26(5-7-27)15-23(28)16-29-17-24-12-18-8-19(13-24)10-20(9-18)14-24;/h1-3,11,18-20,23,28H,4-10,12-17H2;1H
InChIKeyURYZGISDSVBKCA-UHFFFAOYSA-N
XLogP4.48
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-Chlorophenyl)-1-piperazinyl]-3-(diphenylmethyl)oxy-2-propanol
CID 16290602
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265265
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265576
3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45265592
1-[2-(Adamantan-1-YL)ethoxy]-3-(4-phenylpiperazin-1-YL)propan-2-OL dihydrochloride
CID 2769768
1-[2-(Adamantan-1-yl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol dihydrochloride
CID 2770537
1-(4-(3-chlorophenyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 16832259
1-[(Adamantan-1-yl)methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 18593202
1-[2-(1-Adamantyl)ethoxy]-3-[4-(4-fluorophenyl)-1-piperazinyl]-2-propanol
CID 606394
1-[4-(3-Chlorophenyl)piperazinyl]-3-(2-methylcyclopentyloxy)propan-2-ol
CID 16456352
1-(Adamantan-1-yloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol dihydrochloride
CID 16804887
1-(4-(3-Chlorophenyl)piperazin-1-yl)-3-((1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 16806990

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride (CID 18593206) is 1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride is Cl.OC(COCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The InChIKey is URYZGISDSVBKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O2.ClH/c25-21-2-1-3-22(11-21)27-6-4-26(5-7-27)15-23(28)16-29-17-24-12-18-8-19(13-24)10-20(9-18)14-24;/h1-3,11,18-20,23,28H,4-10,12-17H2;1H.
What are the key properties of 1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
1-(1-adamantylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 455.47 g/mol, XLogP of 4.48, 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-(3-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 18593206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).