3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C26H28N4 — CID 27026809

IUPAC3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(N[C@@H](C)c2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H28N4/c1-17(2)14-15-21-18(3)22(16-27)26-29-23-12-8-9-13-24(23)30(26)25(21)28-19(4)20-10-6-5-7-11-20/h5-13,17,19,28H,14-15H2,1-4H3/t19-/m0/s1
InChIKeyQWEACKPYWGXTHZ-IBGZPJMESA-N
MW396.54 g/mol
LogP6.43
Rot. Bonds6

About 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 27026809) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID27026809
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(N[C@@H](C)c2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H28N4/c1-17(2)14-15-21-18(3)22(16-27)26-29-23-12-8-9-13-24(23)30(26)25(21)28-19(4)20-10-6-5-7-11-20/h5-13,17,19,28H,14-15H2,1-4H3/t19-/m0/s1
InChIKeyQWEACKPYWGXTHZ-IBGZPJMESA-N
XLogP6.43
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

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Related Compounds

2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1034944
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23881154
3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5108563
3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988359
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4663469
2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5121090
2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
CID 7103559
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 27026809) is 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCC(C)C)c(N[C@@H](C)c2ccccc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is QWEACKPYWGXTHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N4/c1-17(2)14-15-21-18(3)22(16-27)26-29-23-12-8-9-13-24(23)30(26)25(21)28-19(4)20-10-6-5-7-11-20/h5-13,17,19,28H,14-15H2,1-4H3/t19-/m0/s1.
What are the key properties of 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 396.54 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 27026809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).