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

C28H34N2O2 — CID 10526644

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol
SMILESCc1cc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O
InChIInChI=1S/C28H34N2O2/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
InChIKeyYZGWPRVNSBJADE-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.10
Rot. Bonds7

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

4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol (PubChem CID 10526644) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol
PubChem CID10526644
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol
SMILESCc1cc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O
InChIInChI=1S/C28H34N2O2/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
InChIKeyYZGWPRVNSBJADE-UHFFFAOYSA-N
XLogP5.10
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol (CID 10526644) is 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol is Cc1cc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol?
The InChIKey is YZGWPRVNSBJADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/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.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol?
4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2,3,6-trimethylphenol has a molecular weight of 430.59 g/mol, XLogP of 5.10, 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 is sourced from PubChem (CID 10526644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).