2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile

C17H16N4 — CID 104720831

IUPAC2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile
SMILESCN(C)c1ccc(-c2nc3c(C#N)cccc3n2C)cc1
InChIInChI=1S/C17H16N4/c1-20(2)14-9-7-12(8-10-14)17-19-16-13(11-18)5-4-6-15(16)21(17)3/h4-10H,1-3H3
InChIKeyBIXHLUWMAWCBDX-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.18
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile

2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile (PubChem CID 104720831) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile
PubChem CID104720831
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile
SMILESCN(C)c1ccc(-c2nc3c(C#N)cccc3n2C)cc1
InChIInChI=1S/C17H16N4/c1-20(2)14-9-7-12(8-10-14)17-19-16-13(11-18)5-4-6-15(16)21(17)3/h4-10H,1-3H3
InChIKeyBIXHLUWMAWCBDX-UHFFFAOYSA-N
XLogP3.18
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720712
2-(4-iodophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720981
2-(3,5-dichlorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720958
2-(3-bromo-4-methylphenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720927
2-(4-fluoro-3-methoxyphenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720761
1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzimidazole-4-carbonitrile
CID 104720742
1-methyl-2-(3-methylfuran-2-yl)benzimidazole-4-carbonitrile
CID 104720919
1-methyl-2-(3-methyl-1,2-oxazol-5-yl)benzimidazole-4-carbonitrile
CID 113445212
2-(5-bromothiophen-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 113445205
1-methyl-2-(1-methyltriazol-4-yl)benzimidazole-4-carbonitrile
CID 112735729
2-(2-bromo-3-fluorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720863
2-(2,4-dibromophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 107941821

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile (CID 104720831) is 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile is CN(C)c1ccc(-c2nc3c(C#N)cccc3n2C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile?
The InChIKey is BIXHLUWMAWCBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-20(2)14-9-7-12(8-10-14)17-19-16-13(11-18)5-4-6-15(16)21(17)3/h4-10H,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile?
2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104720831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).