2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile

C18H13N5 — CID 168544141

IUPAC2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile
SMILESCc1c(NC=C(C#N)C#N)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C18H13N5/c1-12-14(18-22-16-6-2-3-7-17(16)23-18)5-4-8-15(12)21-11-13(9-19)10-20/h2-8,11,21H,1H3,(H,22,23)
InChIKeyDSXBFMRZENFDQH-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.88
Rot. Bonds3

About 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile

2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile (PubChem CID 168544141) has the molecular formula C18H13N5 and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile
PubChem CID168544141
Molecular FormulaC18H13N5
Molecular Weight299.34 g/mol
Exact Mass299.12
IUPAC Name2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile
SMILESCc1c(NC=C(C#N)C#N)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C18H13N5/c1-12-14(18-22-16-6-2-3-7-17(16)23-18)5-4-8-15(12)21-11-13(9-19)10-20/h2-8,11,21H,1H3,(H,22,23)
InChIKeyDSXBFMRZENFDQH-UHFFFAOYSA-N
XLogP3.88
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
CID 169340538
2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544206
N-[3-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 738998
N-[3-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-methyl-2-phenoxypropanamide
CID 30308665
2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544011
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
N-[3-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 30308671
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-cyanobenzamide
CID 739930
2-[[(2-methylindazol-7-yl)amino]methylidene]propanedinitrile
CID 168542374
N-[2-[2-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 112809550
2-(3-hydroxy-2-methylphenyl)-3H-benzimidazol-5-ol
CID 82829837
3-[2-(1H-benzimidazol-2-yl)phenyl]benzonitrile
CID 168554018

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile (CID 168544141) is 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile is Cc1c(NC=C(C#N)C#N)cccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile?
The InChIKey is DSXBFMRZENFDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5/c1-12-14(18-22-16-6-2-3-7-17(16)23-18)5-4-8-15(12)21-11-13(9-19)10-20/h2-8,11,21H,1H3,(H,22,23).
What are the key properties of 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile?
2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile has a molecular weight of 299.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-yl)-2-methylanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).