ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate

C26H26N4O2 — CID 1180978

IUPACethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H26N4O2/c1-5-32-24(31)13-12-20-18(4)21(15-27)26-29-22-8-6-7-9-23(22)30(26)25(20)28-19-11-10-16(2)17(3)14-19/h6-11,14,28H,5,12-13H2,1-4H3
InChIKeyINXSGCDONIBKPE-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.52
Rot. Bonds6

About ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate

ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate (PubChem CID 1180978) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
PubChem CID1180978
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Nameethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H26N4O2/c1-5-32-24(31)13-12-20-18(4)21(15-27)26-29-22-8-6-7-9-23(22)30(26)25(20)28-19-11-10-16(2)17(3)14-19/h6-11,14,28H,5,12-13H2,1-4H3
InChIKeyINXSGCDONIBKPE-UHFFFAOYSA-N
XLogP5.52
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate with MolForge

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Related Compounds

2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3617982
2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5121090
2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5059052
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 171979805
2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3497666
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3507775
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
CID 7103559
2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3532308

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate (CID 1180978) is ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate is CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate?
The InChIKey is INXSGCDONIBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-5-32-24(31)13-12-20-18(4)21(15-27)26-29-22-8-6-7-9-23(22)30(26)25(20)28-19-11-10-16(2)17(3)14-19/h6-11,14,28H,5,12-13H2,1-4H3.
What are the key properties of ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate?
ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate has a molecular weight of 426.52 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate is sourced from PubChem (CID 1180978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).