2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol

C28H42N2O2 — CID 143932145

IUPAC2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol
SMILESCc1ccc(C(O)CN2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C28H42N2O2/c1-20-8-10-22(11-9-20)25(31)19-30-14-12-29(13-15-30)18-21-16-23(27(2,3)4)26(32)24(17-21)28(5,6)7/h8-11,16-17,25,31-32H,12-15,18-19H2,1-7H3
InChIKeyBYMWNFSVDQYTSF-UHFFFAOYSA-N
MW438.66 g/mol
LogP5.15
Rot. Bonds5

About 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol

2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol (PubChem CID 143932145) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol
PubChem CID143932145
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol
SMILESCc1ccc(C(O)CN2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C28H42N2O2/c1-20-8-10-22(11-9-20)25(31)19-30-14-12-29(13-15-30)18-21-16-23(27(2,3)4)26(32)24(17-21)28(5,6)7/h8-11,16-17,25,31-32H,12-15,18-19H2,1-7H3
InChIKeyBYMWNFSVDQYTSF-UHFFFAOYSA-N
XLogP5.15
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol with MolForge

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Related Compounds

2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 111476546
2-(4-ethyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanol
CID 111476786
1-(4-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 82215753
2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 2837847
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522
4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147369
4-[(S)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147371
2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol
CID 11028199
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(4-methylphenyl)ethanol
CID 167888942
2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
CID 164682070

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol (CID 143932145) is 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol is Cc1ccc(C(O)CN2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol?
The InChIKey is BYMWNFSVDQYTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-20-8-10-22(11-9-20)25(31)19-30-14-12-29(13-15-30)18-21-16-23(27(2,3)4)26(32)24(17-21)28(5,6)7/h8-11,16-17,25,31-32H,12-15,18-19H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol?
2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol has a molecular weight of 438.66 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 143932145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).