3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol

C20H24N2O2 — CID 84571502

IUPAC3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CC(O)CO)cc1
InChIInChI=1S/C20H24N2O2/c1-20(2,3)15-10-8-14(9-11-15)19-21-17-6-4-5-7-18(17)22(19)12-16(24)13-23/h4-11,16,23-24H,12-13H2,1-3H3
InChIKeyVZFWHZZHDRHTEL-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.35
Rot. Bonds4

About 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol

3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol (PubChem CID 84571502) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol
PubChem CID84571502
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CC(O)CO)cc1
InChIInChI=1S/C20H24N2O2/c1-20(2,3)15-10-8-14(9-11-15)19-21-17-6-4-5-7-18(17)22(19)12-16(24)13-23/h4-11,16,23-24H,12-13H2,1-3H3
InChIKeyVZFWHZZHDRHTEL-UHFFFAOYSA-N
XLogP3.35
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol (CID 84571502) is 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol is CC(C)(C)c1ccc(-c2nc3ccccc3n2CC(O)CO)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol?
The InChIKey is VZFWHZZHDRHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2,3)15-10-8-14(9-11-15)19-21-17-6-4-5-7-18(17)22(19)12-16(24)13-23/h4-11,16,23-24H,12-13H2,1-3H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol?
3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol has a molecular weight of 324.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 84571502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).