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

C24H40Cl2N2O2 — CID 18593486

IUPAC1-(4-benzylpiperazin-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(Cc3ccccc3)CC1)C2.Cl.Cl
InChIInChI=1S/C24H38N2O2.2ClH/c1-23(2)20-9-10-24(23,3)22(15-20)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19;;/h4-8,20-22,27H,9-18H2,1-3H3;2*1H
InChIKeyIVXUWYBNSGQUEE-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.24
Rot. Bonds7

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

1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride (PubChem CID 18593486) has the molecular formula C24H40Cl2N2O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
PubChem CID18593486
Molecular FormulaC24H40Cl2N2O2
Molecular Weight459.50 g/mol
Exact Mass458.25
IUPAC Name1-(4-benzylpiperazin-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(Cc3ccccc3)CC1)C2.Cl.Cl
InChIInChI=1S/C24H38N2O2.2ClH/c1-23(2)20-9-10-24(23,3)22(15-20)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19;;/h4-8,20-22,27H,9-18H2,1-3H3;2*1H
InChIKeyIVXUWYBNSGQUEE-UHFFFAOYSA-N
XLogP4.24
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-(4-Benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 12006242
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
CID 162661366
CID 11958898
CID 11958898
1-(4-Benzyl-1-piperazinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 11958907
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
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
CID 162653585
1-(2-Bornanyloxy)-3-[4-(p-fluorophenyl)-1-piperazinyl]-2-propanol
CID 18593485
1-[2-(Adamantan-1-yl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 16806817
1-(4-phenylpiperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 16832251
1-(4-(4-chlorobenzyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 18593488
1-(4-benzhydrylpiperazin-1-yl)-3-((1R,4S)-bicyclo[2.2.1]heptan-2-ylmethoxy)propan-2-ol dihydrochloride
CID 45283748
1-(4-(4-Chlorobenzyl)piperazin-1-yl)-3-((2-isopropyl-5-methylcyclohexyl)oxy)propan-2-ol dihydrochloride
CID 16807261

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride (CID 18593486) is 1-(4-benzylpiperazin-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-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-benzylpiperazin-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(Cc3ccccc3)CC1)C2.Cl.Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The InChIKey is IVXUWYBNSGQUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2.2ClH/c1-23(2)20-9-10-24(23,3)22(15-20)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19;;/h4-8,20-22,27H,9-18H2,1-3H3;2*1H.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride has a molecular weight of 459.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 18593486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).