2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C24H21N5O — CID 3617982

IUPAC2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCOc1ccc(Nc2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C24H21N5O/c1-3-30-18-12-10-17(11-13-18)27-23-19(7-6-14-25)16(2)20(15-26)24-28-21-8-4-5-9-22(21)29(23)24/h4-5,8-13,27H,3,6-7H2,1-2H3
InChIKeyADXIVDKFNMXTJU-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.27
Rot. Bonds6

About 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3617982) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3617982
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCOc1ccc(Nc2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C24H21N5O/c1-3-30-18-12-10-17(11-13-18)27-23-19(7-6-14-25)16(2)20(15-26)24-28-21-8-4-5-9-22(21)29(23)24/h4-5,8-13,27H,3,6-7H2,1-2H3
InChIKeyADXIVDKFNMXTJU-UHFFFAOYSA-N
XLogP5.27
TPSA86.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3617982) is 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCOc1ccc(Nc2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)cc1.
What is the InChIKey of 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is ADXIVDKFNMXTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-3-30-18-12-10-17(11-13-18)27-23-19(7-6-14-25)16(2)20(15-26)24-28-21-8-4-5-9-22(21)29(23)24/h4-5,8-13,27H,3,6-7H2,1-2H3.
What are the key properties of 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3617982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).