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

C28H40Cl2N2O2 — CID 45283748

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCC1CC2CCC1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H38N2O2.2ClH/c31-27(21-32-20-26-18-22-11-12-25(26)17-22)19-29-13-15-30(16-14-29)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24;;/h1-10,22,25-28,31H,11-21H2;2*1H
InChIKeyCZZUSNHTQRRWGP-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.05
Rot. Bonds9

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

1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride (PubChem CID 45283748) has the molecular formula C28H40Cl2N2O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride
PubChem CID45283748
Molecular FormulaC28H40Cl2N2O2
Molecular Weight507.55 g/mol
Exact Mass506.25
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COCC1CC2CCC1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H38N2O2.2ClH/c31-27(21-32-20-26-18-22-11-12-25(26)17-22)19-29-13-15-30(16-14-29)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24;;/h1-10,22,25-28,31H,11-21H2;2*1H
InChIKeyCZZUSNHTQRRWGP-UHFFFAOYSA-N
XLogP5.05
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride (CID 45283748) is 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride is Cl.Cl.OC(COCC1CC2CCC1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride?
The InChIKey is CZZUSNHTQRRWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2.2ClH/c31-27(21-32-20-26-18-22-11-12-25(26)17-22)19-29-13-15-30(16-14-29)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24;;/h1-10,22,25-28,31H,11-21H2;2*1H.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride?
1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride has a molecular weight of 507.55 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(2-bicyclo[2.2.1]heptanylmethoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 45283748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).