4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride

C28H35ClN2O2 — CID 45260814

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride
SMILESCc1cc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIInChI=1S/C28H34N2O2.ClH/c1-21-20-26(22(2)23(3)28(21)31)32-19-18-29-14-16-30(17-15-29)27(24-10-6-4-7-11-24)25-12-8-5-9-13-25;/h4-13,20,27,31H,14-19H2,1-3H3;1H
InChIKeyGFSYUVKFQCKJNR-UHFFFAOYSA-N
MW467.05 g/mol
LogP5.53
Rot. Bonds7

About 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride

4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride (PubChem CID 45260814) has the molecular formula C28H35ClN2O2 and a molecular weight of 467.05 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride
PubChem CID45260814
Molecular FormulaC28H35ClN2O2
Molecular Weight467.05 g/mol
Exact Mass466.24
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride
SMILESCc1cc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIInChI=1S/C28H34N2O2.ClH/c1-21-20-26(22(2)23(3)28(21)31)32-19-18-29-14-16-30(17-15-29)27(24-10-6-4-7-11-24)25-12-8-5-9-13-25;/h4-13,20,27,31H,14-19H2,1-3H3;1H
InChIKeyGFSYUVKFQCKJNR-UHFFFAOYSA-N
XLogP5.53
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride (CID 45260814) is 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride is Cc1cc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride?
The InChIKey is GFSYUVKFQCKJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2.ClH/c1-21-20-26(22(2)23(3)28(21)31)32-19-18-29-14-16-30(17-15-29)27(24-10-6-4-7-11-24)25-12-8-5-9-13-25;/h4-13,20,27,31H,14-19H2,1-3H3;1H.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride?
4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride has a molecular weight of 467.05 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol;hydrochloride is sourced from PubChem (CID 45260814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).