2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C23H19N5 — CID 5121090

IUPAC2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(Nc2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C23H19N5/c1-15-9-11-17(12-10-15)26-22-18(6-5-13-24)16(2)19(14-25)23-27-20-7-3-4-8-21(20)28(22)23/h3-4,7-12,26H,5-6H2,1-2H3
InChIKeyYTQBDIUZNFIMSA-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.18
Rot. Bonds4

About 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile

2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 5121090) has the molecular formula C23H19N5 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID5121090
Molecular FormulaC23H19N5
Molecular Weight365.44 g/mol
Exact Mass365.16
IUPAC Name2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(Nc2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C23H19N5/c1-15-9-11-17(12-10-15)26-22-18(6-5-13-24)16(2)19(14-25)23-27-20-7-3-4-8-21(20)28(22)23/h3-4,7-12,26H,5-6H2,1-2H3
InChIKeyYTQBDIUZNFIMSA-UHFFFAOYSA-N
XLogP5.18
TPSA76.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3617982
2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5059052
ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
CID 1180978
4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 171979805
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3497666
2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3914624
3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 27026809
2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3798098

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 5121090) is 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc(Nc2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)cc1.
What is the InChIKey of 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is YTQBDIUZNFIMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5/c1-15-9-11-17(12-10-15)26-22-18(6-5-13-24)16(2)19(14-25)23-27-20-7-3-4-8-21(20)28(22)23/h3-4,7-12,26H,5-6H2,1-2H3.
What are the key properties of 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 365.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 5121090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).