1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide

C17H15N5 — CID 3913641

IUPAC1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide
SMILESCc1cccc(NN=C(C#N)c2nc3ccccc3n2C)c1
InChIInChI=1S/C17H15N5/c1-12-6-5-7-13(10-12)20-21-15(11-18)17-19-14-8-3-4-9-16(14)22(17)2/h3-10,20H,1-2H3
InChIKeyCKJIAYNFRPZHAR-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.22
Rot. Bonds3

About 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide

1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide (PubChem CID 3913641) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide
PubChem CID3913641
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC Name1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide
SMILESCc1cccc(NN=C(C#N)c2nc3ccccc3n2C)c1
InChIInChI=1S/C17H15N5/c1-12-6-5-7-13(10-12)20-21-15(11-18)17-19-14-8-3-4-9-16(14)22(17)2/h3-10,20H,1-2H3
InChIKeyCKJIAYNFRPZHAR-UHFFFAOYSA-N
XLogP3.22
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
N-[(E)-1-(1-methylbenzimidazol-2-yl)ethylideneamino]aniline
CID 134100687
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 5421836
2-[[1-(3-methylphenyl)benzimidazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339187
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
[2-(1-methylbenzimidazol-2-yl)-1-(3-methylphenyl)ethyl]hydrazine
CID 105200785
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
(Z)-3-(5-bromothiophen-2-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135432497

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide?
The IUPAC name of 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide (CID 3913641) is 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide.
What is the SMILES notation for 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide?
The canonical SMILES for 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide is Cc1cccc(NN=C(C#N)c2nc3ccccc3n2C)c1.
What is the InChIKey of 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide?
The InChIKey is CKJIAYNFRPZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5/c1-12-6-5-7-13(10-12)20-21-15(11-18)17-19-14-8-3-4-9-16(14)22(17)2/h3-10,20H,1-2H3.
What are the key properties of 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide?
1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide has a molecular weight of 289.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylanilino)benzimidazole-2-carboximidoyl cyanide is sourced from PubChem (CID 3913641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).