2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole

C20H22N2 — CID 17000384

IUPAC2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole
SMILESCC(C)(C)c1nc2ccccc2n1C/C=C/c1ccccc1
InChIInChI=1S/C20H22N2/c1-20(2,3)19-21-17-13-7-8-14-18(17)22(19)15-9-12-16-10-5-4-6-11-16/h4-14H,15H2,1-3H3/b12-9+
InChIKeyYPHUHWGXXWZLOK-FMIVXFBMSA-N
MW290.41 g/mol
LogP5.05
Rot. Bonds3

About 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole

2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole (PubChem CID 17000384) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole
PubChem CID17000384
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole
SMILESCC(C)(C)c1nc2ccccc2n1C/C=C/c1ccccc1
InChIInChI=1S/C20H22N2/c1-20(2,3)19-21-17-13-7-8-14-18(17)22(19)15-9-12-16-10-5-4-6-11-16/h4-14H,15H2,1-3H3/b12-9+
InChIKeyYPHUHWGXXWZLOK-FMIVXFBMSA-N
XLogP5.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole?
The IUPAC name of 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole (CID 17000384) is 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole?
The canonical SMILES for 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole is CC(C)(C)c1nc2ccccc2n1C/C=C/c1ccccc1.
What is the InChIKey of 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole?
The InChIKey is YPHUHWGXXWZLOK-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H22N2/c1-20(2,3)19-21-17-13-7-8-14-18(17)22(19)15-9-12-16-10-5-4-6-11-16/h4-14H,15H2,1-3H3/b12-9+.
What are the key properties of 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole?
2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole has a molecular weight of 290.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole is sourced from PubChem (CID 17000384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).