4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol

C26H38N2O2 — CID 1098143

IUPAC4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCC(C)(C)c1ccc(O)c(CN2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)c1
InChIInChI=1S/C26H38N2O2/c1-25(2,3)21-7-9-23(29)19(15-21)17-27-11-13-28(14-12-27)18-20-16-22(26(4,5)6)8-10-24(20)30/h7-10,15-16,29-30H,11-14,17-18H2,1-6H3
InChIKeyGPWSYMDQFUVVMK-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.01
Rot. Bonds4

About 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol

4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1098143) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1098143
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCC(C)(C)c1ccc(O)c(CN2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)c1
InChIInChI=1S/C26H38N2O2/c1-25(2,3)21-7-9-23(29)19(15-21)17-27-11-13-28(14-12-27)18-20-16-22(26(4,5)6)8-10-24(20)30/h7-10,15-16,29-30H,11-14,17-18H2,1-6H3
InChIKeyGPWSYMDQFUVVMK-UHFFFAOYSA-N
XLogP5.01
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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2-[[(3aS,7aR)-3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-tert-butylphenol
CID 102228826
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4-tert-butyl-2-[2-[(5-tert-butyl-2-hydroxyphenyl)methyl]prop-2-enyl]phenol
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4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
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2-(2-amino-2-methylpropyl)-4-tert-butylphenol
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4-tert-butyl-2-[(hydroxyamino)methyl]phenol
CID 117285539
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CID 95708185
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1098143) is 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol is CC(C)(C)c1ccc(O)c(CN2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)c1.
What is the InChIKey of 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is GPWSYMDQFUVVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-25(2,3)21-7-9-23(29)19(15-21)17-27-11-13-28(14-12-27)18-20-16-22(26(4,5)6)8-10-24(20)30/h7-10,15-16,29-30H,11-14,17-18H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 410.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1098143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).