1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride

C22H36Cl2N2O2 — CID 45283731

IUPAC1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCC1CC2CCC1C2)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H34N2O2.2ClH/c25-22(17-26-16-21-13-19-6-7-20(21)12-19)15-24-10-8-23(9-11-24)14-18-4-2-1-3-5-18;;/h1-5,19-22,25H,6-17H2;2*1H
InChIKeyDJPFZYDHDUJNMC-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.46
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride

1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride (PubChem CID 45283731) has the molecular formula C22H36Cl2N2O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride
PubChem CID45283731
Molecular FormulaC22H36Cl2N2O2
Molecular Weight431.45 g/mol
Exact Mass430.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCC1CC2CCC1C2)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H34N2O2.2ClH/c25-22(17-26-16-21-13-19-6-7-20(21)12-19)15-24-10-8-23(9-11-24)14-18-4-2-1-3-5-18;;/h1-5,19-22,25H,6-17H2;2*1H
InChIKeyDJPFZYDHDUJNMC-UHFFFAOYSA-N
XLogP3.46
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride with MolForge

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Related Compounds

1-(4-Benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 12006242
CID 11958898
CID 11958898
1-(4-Benzyl-1-piperazinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 11958907
3-(Bicyclo[2.2.1]hept-2-ylmethoxy)-1-(4-phenylpiperazinyl)propan-2-ol
CID 43842299
1-[2-(Adamantan-1-yl)ethoxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 16806817
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-Benzyl-1-piperazinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 2867090
1-(4-Benzylpiperazin-1-yl)-3-((2-isopropyl-5-methylcyclohexyl)oxy)propan-2-ol dihydrochloride
CID 2867089
1-((3s,5s,7s)-Adamantan-1-yloxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 18592890
1-((3r,5r,7r)-Adamantan-1-ylmethoxy)-3-(4-benzylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 18593203
1-[Benzyl(2-hydroxyethyl)amino]-3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-YL}oxy)propan-2-OL hydrochloride
CID 18593458

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride (CID 45283731) is 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride is Cl.Cl.OC(COCC1CC2CCC1C2)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride?
The InChIKey is DJPFZYDHDUJNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2.2ClH/c25-22(17-26-16-21-13-19-6-7-20(21)12-19)15-24-10-8-23(9-11-24)14-18-4-2-1-3-5-18;;/h1-5,19-22,25H,6-17H2;2*1H.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride?
1-(4-benzylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride has a molecular weight of 431.45 g/mol, XLogP of 3.46, 8 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-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 45283731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).