2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline

C21H19N5 — CID 142077078

IUPAC2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline
SMILES[H]/N=C(\c1nc2ccccc2[nH]1)c1cc(-c2cncc(C)c2C)ccc1N
InChIInChI=1S/C21H19N5/c1-12-10-24-11-16(13(12)2)14-7-8-17(22)15(9-14)20(23)21-25-18-5-3-4-6-19(18)26-21/h3-11,23H,22H2,1-2H3,(H,25,26)/b23-20-
InChIKeyIAGXHXLVWOLIHU-ATJXCDBQSA-N
MW341.42 g/mol
LogP4.24
Rot. Bonds3

About 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline

2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline (PubChem CID 142077078) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline.

Molecular Properties

Compound Name2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline
PubChem CID142077078
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline
SMILES[H]/N=C(\c1nc2ccccc2[nH]1)c1cc(-c2cncc(C)c2C)ccc1N
InChIInChI=1S/C21H19N5/c1-12-10-24-11-16(13(12)2)14-7-8-17(22)15(9-14)20(23)21-25-18-5-3-4-6-19(18)26-21/h3-11,23H,22H2,1-2H3,(H,25,26)/b23-20-
InChIKeyIAGXHXLVWOLIHU-ATJXCDBQSA-N
XLogP4.24
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol
CID 142077054
5-isoquinolin-4-yl-3-(4-methyl-1H-benzimidazole-2-carboximidoyl)pyridin-2-amine
CID 143359599
N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
CID 137143194
4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline
CID 137037023
(2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione
CID 140988947
N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
CID 137037803
4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline
CID 137102453
4-(1H-benzimidazol-2-yl)-2,6-dimethylaniline
CID 121004860
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
5-bromo-3-[4-(methoxymethyl)-1H-benzimidazole-2-carboximidoyl]pyridin-2-amine
CID 143359539
ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate
CID 135686913
4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline
CID 145231338

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline?
The IUPAC name of 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline (CID 142077078) is 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline.
What is the SMILES notation for 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline?
The canonical SMILES for 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline is [H]/N=C(\c1nc2ccccc2[nH]1)c1cc(-c2cncc(C)c2C)ccc1N.
What is the InChIKey of 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline?
The InChIKey is IAGXHXLVWOLIHU-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H19N5/c1-12-10-24-11-16(13(12)2)14-7-8-17(22)15(9-14)20(23)21-25-18-5-3-4-6-19(18)26-21/h3-11,23H,22H2,1-2H3,(H,25,26)/b23-20-.
What are the key properties of 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline?
2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline has a molecular weight of 341.42 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline is sourced from PubChem (CID 142077078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).