1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride

C23H38Cl2N2O2 — CID 16832251

IUPAC1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3ccccc3)CC1)C2.Cl.Cl
InChIInChI=1S/C23H36N2O2.2ClH/c1-22(2)18-9-10-23(22,3)21(15-18)27-17-20(26)16-24-11-13-25(14-12-24)19-7-5-4-6-8-19;;/h4-8,18,20-21,26H,9-17H2,1-3H3;2*1H
InChIKeyNJTWCHQIMHGUJN-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.24
Rot. Bonds6

About 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride

1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride (PubChem CID 16832251) has the molecular formula C23H38Cl2N2O2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
PubChem CID16832251
Molecular FormulaC23H38Cl2N2O2
Molecular Weight445.48 g/mol
Exact Mass444.23
IUPAC Name1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3ccccc3)CC1)C2.Cl.Cl
InChIInChI=1S/C23H36N2O2.2ClH/c1-22(2)18-9-10-23(22,3)21(15-18)27-17-20(26)16-24-11-13-25(14-12-24)19-7-5-4-6-8-19;;/h4-8,18,20-21,26H,9-17H2,1-3H3;2*1H
InChIKeyNJTWCHQIMHGUJN-UHFFFAOYSA-N
XLogP4.24
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride with MolForge

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Related Compounds

1-[(4-Tert-butylcyclohexyl)oxy]-3-(4-phenyl-1-piperazinyl)-2-propanol dihydrochloride
CID 9550615
1-[4-(4-Fluorophenyl)-1-piperazinyl]-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol
CID 2891703
1-(4-(3-(Trifluoromethyl)phenyl)piperazin-1-yl)-3-((1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 16807258
1-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 18593490
1-(2-Bornanyloxy)-3-[4-(p-fluorophenyl)-1-piperazinyl]-2-propanol
CID 18593485
3-(Bicyclo[2.2.1]hept-2-ylmethoxy)-1-(4-phenylpiperazinyl)propan-2-ol
CID 43842299
1-[2-(Adamantan-1-YL)ethoxy]-3-(4-phenylpiperazin-1-YL)propan-2-OL dihydrochloride
CID 2769768
1-(4-(4-methoxyphenyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 16832253
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-(4-(2-fluorophenyl)piperazin-1-yl)-3-(((2R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 2770521
1-(5-Methyl-2-propan-2-ylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 3296218

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride (CID 16832251) is 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride is CC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3ccccc3)CC1)C2.Cl.Cl.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The InChIKey is NJTWCHQIMHGUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2.2ClH/c1-22(2)18-9-10-23(22,3)21(15-18)27-17-20(26)16-24-11-13-25(14-12-24)19-7-5-4-6-8-19;;/h4-8,18,20-21,26H,9-17H2,1-3H3;2*1H.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride has a molecular weight of 445.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16832251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).