2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C23H28N4 — CID 3532308

IUPAC2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NC1CCCCC1
InChIInChI=1S/C23H28N4/c1-3-4-12-18-16(2)19(15-24)23-26-20-13-8-9-14-21(20)27(23)22(18)25-17-10-6-5-7-11-17/h8-9,13-14,17,25H,3-7,10-12H2,1-2H3
InChIKeyXBFPTRHITZFVLT-UHFFFAOYSA-N
MW360.51 g/mol
LogP5.75
Rot. Bonds5

About 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3532308) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3532308
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NC1CCCCC1
InChIInChI=1S/C23H28N4/c1-3-4-12-18-16(2)19(15-24)23-26-20-13-8-9-14-21(20)27(23)22(18)25-17-10-6-5-7-11-17/h8-9,13-14,17,25H,3-7,10-12H2,1-2H3
InChIKeyXBFPTRHITZFVLT-UHFFFAOYSA-N
XLogP5.75
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3114207
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
1-(cyclohexylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 855046
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
3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7316315
1-(cyclopentylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935605
2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3710072
2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4991687
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3532308) is 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NC1CCCCC1.
What is the InChIKey of 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is XBFPTRHITZFVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c1-3-4-12-18-16(2)19(15-24)23-26-20-13-8-9-14-21(20)27(23)22(18)25-17-10-6-5-7-11-17/h8-9,13-14,17,25H,3-7,10-12H2,1-2H3.
What are the key properties of 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 360.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3532308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).