2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C25H26N4 — CID 5189737

IUPAC2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccccc1
InChIInChI=1S/C25H26N4/c1-3-4-12-20-18(2)21(17-26)25-28-22-13-8-9-14-23(22)29(25)24(20)27-16-15-19-10-6-5-7-11-19/h5-11,13-14,27H,3-4,12,15-16H2,1-2H3
InChIKeyKFGMXDDIMQZCQX-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.66
Rot. Bonds7

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

2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 5189737) has the molecular formula C25H26N4 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID5189737
Molecular FormulaC25H26N4
Molecular Weight382.51 g/mol
Exact Mass382.22
IUPAC Name2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccccc1
InChIInChI=1S/C25H26N4/c1-3-4-12-20-18(2)21(17-26)25-28-22-13-8-9-14-23(22)29(25)24(20)27-16-15-19-10-6-5-7-11-19/h5-11,13-14,27H,3-4,12,15-16H2,1-2H3
InChIKeyKFGMXDDIMQZCQX-UHFFFAOYSA-N
XLogP5.66
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
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-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4991687
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7316315
2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3532308
2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062
2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3710072
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
2-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-diethylazanium
CID 6956900

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 5189737) is 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccccc1.
What is the InChIKey of 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is KFGMXDDIMQZCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4/c1-3-4-12-20-18(2)21(17-26)25-28-22-13-8-9-14-23(22)29(25)24(20)27-16-15-19-10-6-5-7-11-19/h5-11,13-14,27H,3-4,12,15-16H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 382.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 5189737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).