3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol

C26H30N2O — CID 100981555

IUPAC3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol
SMILESCc1cc(O)c(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2)c(C(C)(C)C)c1
InChIInChI=1S/C26H30N2O/c1-17-15-20(26(2,3)4)22(21(29)16-17)25-27-23(18-11-7-5-8-12-18)24(28-25)19-13-9-6-10-14-19/h5-16,23-25,27-29H,1-4H3/t23-,24-/m1/s1
InChIKeyOCACOHQYQKKOMA-DNQXCXABSA-N
MW386.54 g/mol
LogP5.67
Rot. Bonds3

About 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol

3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol (PubChem CID 100981555) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol.

Molecular Properties

Compound Name3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol
PubChem CID100981555
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol
SMILESCc1cc(O)c(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2)c(C(C)(C)C)c1
InChIInChI=1S/C26H30N2O/c1-17-15-20(26(2,3)4)22(21(29)16-17)25-27-23(18-11-7-5-8-12-18)24(28-25)19-13-9-6-10-14-19/h5-16,23-25,27-29H,1-4H3/t23-,24-/m1/s1
InChIKeyOCACOHQYQKKOMA-DNQXCXABSA-N
XLogP5.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol?
The IUPAC name of 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol (CID 100981555) is 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol.
What is the SMILES notation for 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol?
The canonical SMILES for 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol is Cc1cc(O)c(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol?
The InChIKey is OCACOHQYQKKOMA-DNQXCXABSA-N. The full InChI is InChI=1S/C26H30N2O/c1-17-15-20(26(2,3)4)22(21(29)16-17)25-27-23(18-11-7-5-8-12-18)24(28-25)19-13-9-6-10-14-19/h5-16,23-25,27-29H,1-4H3/t23-,24-/m1/s1.
What are the key properties of 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol?
3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol has a molecular weight of 386.54 g/mol, XLogP of 5.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol is sourced from PubChem (CID 100981555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).