2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile

C17H16N4O — CID 70693142

IUPAC2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile
SMILESCC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIInChI=1S/C17H16N4O/c1-17(2,22)12-4-6-13(7-5-12)19-16-20-14-8-3-11(10-18)9-15(14)21-16/h3-9,22H,1-2H3,(H2,19,20,21)
InChIKeyGQWZYHWBIWTFGP-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.41
Rot. Bonds3

About 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile

2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile (PubChem CID 70693142) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile
PubChem CID70693142
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile
SMILESCC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIInChI=1S/C17H16N4O/c1-17(2,22)12-4-6-13(7-5-12)19-16-20-14-8-3-11(10-18)9-15(14)21-16/h3-9,22H,1-2H3,(H2,19,20,21)
InChIKeyGQWZYHWBIWTFGP-UHFFFAOYSA-N
XLogP3.41
TPSA84.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile (CID 70693142) is 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile is CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile?
The InChIKey is GQWZYHWBIWTFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-17(2,22)12-4-6-13(7-5-12)19-16-20-14-8-3-11(10-18)9-15(14)21-16/h3-9,22H,1-2H3,(H2,19,20,21).
What are the key properties of 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile?
2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile has a molecular weight of 292.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 70693142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).