4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline

C20H14N4O — CID 687466

IUPAC4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1
InChIInChI=1S/C20H14N4O/c21-14-8-5-12(6-9-14)19-22-15-10-7-13(11-17(15)23-19)20-24-16-3-1-2-4-18(16)25-20/h1-11H,21H2,(H,22,23)
InChIKeyUXSGJSHUANWDRS-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.62
Rot. Bonds2

About 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline

4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline (PubChem CID 687466) has the molecular formula C20H14N4O and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline
PubChem CID687466
Molecular FormulaC20H14N4O
Molecular Weight326.36 g/mol
Exact Mass326.12
IUPAC Name4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1
InChIInChI=1S/C20H14N4O/c21-14-8-5-12(6-9-14)19-22-15-10-7-13(11-17(15)23-19)20-24-16-3-1-2-4-18(16)25-20/h1-11H,21H2,(H,22,23)
InChIKeyUXSGJSHUANWDRS-UHFFFAOYSA-N
XLogP4.62
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline?
The IUPAC name of 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline (CID 687466) is 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline.
What is the SMILES notation for 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline?
The canonical SMILES for 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline is Nc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline?
The InChIKey is UXSGJSHUANWDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O/c21-14-8-5-12(6-9-14)19-22-15-10-7-13(11-17(15)23-19)20-24-16-3-1-2-4-18(16)25-20/h1-11H,21H2,(H,22,23).
What are the key properties of 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline?
4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline has a molecular weight of 326.36 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]aniline is sourced from PubChem (CID 687466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).