2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol

C34H54N2O2 — CID 24854213

IUPAC2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H54N2O2/c1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35-13-15-36(16-14-35)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12/h17-20,37-38H,13-16,21-22H2,1-12H3
InChIKeyLAVRPTJDIGXPLJ-UHFFFAOYSA-N
MW522.82 g/mol
LogP7.61
Rot. Bonds4

About 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol

2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 24854213) has the molecular formula C34H54N2O2 and a molecular weight of 522.82 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID24854213
Molecular FormulaC34H54N2O2
Molecular Weight522.82 g/mol
Exact Mass522.42
IUPAC Name2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H54N2O2/c1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35-13-15-36(16-14-35)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12/h17-20,37-38H,13-16,21-22H2,1-12H3
InChIKeyLAVRPTJDIGXPLJ-UHFFFAOYSA-N
XLogP7.61
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 57.61
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

2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2845524
1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 71942791
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate
CID 102448277
2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 31962165
4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]morpholine-2-carboxamide
CID 47088134
2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 40501486
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196
2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol
CID 130231633
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 70481407

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 24854213) is 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol is CC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is LAVRPTJDIGXPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O2/c1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35-13-15-36(16-14-35)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12/h17-20,37-38H,13-16,21-22H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 522.82 g/mol, XLogP of 7.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 24854213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).