1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile

C22H25N3O — CID 4915476

IUPAC1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile
SMILESCCCCn1c(-c2cccc(C(C)(C)C)c2O)nc2cc(C#N)ccc21
InChIInChI=1S/C22H25N3O/c1-5-6-12-25-19-11-10-15(14-23)13-18(19)24-21(25)16-8-7-9-17(20(16)26)22(2,3)4/h7-11,13,26H,5-6,12H2,1-4H3
InChIKeyJUYZIFYVNTYFGM-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.38
Rot. Bonds4

About 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile

1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile (PubChem CID 4915476) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile
PubChem CID4915476
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile
SMILESCCCCn1c(-c2cccc(C(C)(C)C)c2O)nc2cc(C#N)ccc21
InChIInChI=1S/C22H25N3O/c1-5-6-12-25-19-11-10-15(14-23)13-18(19)24-21(25)16-8-7-9-17(20(16)26)22(2,3)4/h7-11,13,26H,5-6,12H2,1-4H3
InChIKeyJUYZIFYVNTYFGM-UHFFFAOYSA-N
XLogP5.38
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile (CID 4915476) is 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile is CCCCn1c(-c2cccc(C(C)(C)C)c2O)nc2cc(C#N)ccc21.
What is the InChIKey of 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile?
The InChIKey is JUYZIFYVNTYFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-5-6-12-25-19-11-10-15(14-23)13-18(19)24-21(25)16-8-7-9-17(20(16)26)22(2,3)4/h7-11,13,26H,5-6,12H2,1-4H3.
What are the key properties of 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile?
1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile has a molecular weight of 347.46 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 4915476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).