(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile

C19H21N3 — CID 122428932

IUPAC(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
SMILESCc1cc(C)c(N2c3cccc(C#N)c3N(C)[C@@H]2C)c(C)c1
InChIInChI=1S/C19H21N3/c1-12-9-13(2)18(14(3)10-12)22-15(4)21(5)19-16(11-20)7-6-8-17(19)22/h6-10,15H,1-5H3/t15-/m0/s1
InChIKeyFCOFUUXTRKJMTR-HNNXBMFYSA-N
MW291.40 g/mol
LogP4.42
Rot. Bonds1

About (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile

(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile (PubChem CID 122428932) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
PubChem CID122428932
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC Name(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
SMILESCc1cc(C)c(N2c3cccc(C#N)c3N(C)[C@@H]2C)c(C)c1
InChIInChI=1S/C19H21N3/c1-12-9-13(2)18(14(3)10-12)22-15(4)21(5)19-16(11-20)7-6-8-17(19)22/h6-10,15H,1-5H3/t15-/m0/s1
InChIKeyFCOFUUXTRKJMTR-HNNXBMFYSA-N
XLogP4.42
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile?
The IUPAC name of (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile (CID 122428932) is (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile.
What is the SMILES notation for (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile?
The canonical SMILES for (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile is Cc1cc(C)c(N2c3cccc(C#N)c3N(C)[C@@H]2C)c(C)c1.
What is the InChIKey of (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile?
The InChIKey is FCOFUUXTRKJMTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3/c1-12-9-13(2)18(14(3)10-12)22-15(4)21(5)19-16(11-20)7-6-8-17(19)22/h6-10,15H,1-5H3/t15-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile?
(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile has a molecular weight of 291.40 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 122428932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).