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

C29H42N2O2 — CID 102228826

IUPAC2-[[(3aS,7aR)-3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-tert-butylphenol
SMILESCC(C)(C)c1ccc(O)c(CN2CN(Cc3cc(C(C)(C)C)ccc3O)[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C29H42N2O2/c1-28(2,3)22-11-13-26(32)20(15-22)17-30-19-31(25-10-8-7-9-24(25)30)18-21-16-23(29(4,5)6)12-14-27(21)33/h11-16,24-25,32-33H,7-10,17-19H2,1-6H3/t24-,25+
InChIKeyQOBDBXQJKOFDHW-PLQXJYEYSA-N
MW450.67 g/mol
LogP6.28
Rot. Bonds4

About 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

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 (PubChem CID 102228826) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(3aS,7aR)-3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-tert-butylphenol
PubChem CID102228826
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name2-[[(3aS,7aR)-3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-tert-butylphenol
SMILESCC(C)(C)c1ccc(O)c(CN2CN(Cc3cc(C(C)(C)C)ccc3O)[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C29H42N2O2/c1-28(2,3)22-11-13-26(32)20(15-22)17-30-19-31(25-10-8-7-9-24(25)30)18-21-16-23(29(4,5)6)12-14-27(21)33/h11-16,24-25,32-33H,7-10,17-19H2,1-6H3/t24-,25+
InChIKeyQOBDBXQJKOFDHW-PLQXJYEYSA-N
XLogP6.28
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 56.28
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(O)c(CN2CN(Cc3cc(C(C)(C)C)ccc3O)[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of 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?
The InChIKey is QOBDBXQJKOFDHW-PLQXJYEYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-28(2,3)22-11-13-26(32)20(15-22)17-30-19-31(25-10-8-7-9-24(25)30)18-21-16-23(29(4,5)6)12-14-27(21)33/h11-16,24-25,32-33H,7-10,17-19H2,1-6H3/t24-,25+.
What are the key properties of 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?
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 has a molecular weight of 450.67 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102228826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).