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

C23H30N4 — CID 3410257

IUPAC3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(NCCC(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H30N4/c1-15(2)10-11-18-17(5)19(14-24)23-26-20-8-6-7-9-21(20)27(23)22(18)25-13-12-16(3)4/h6-9,15-16,25H,10-13H2,1-5H3
InChIKeyHHWSQCIBPKZURT-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.71
Rot. Bonds7

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

3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3410257) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3410257
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC Name3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(NCCC(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H30N4/c1-15(2)10-11-18-17(5)19(14-24)23-26-20-8-6-7-9-21(20)27(23)22(18)25-13-12-16(3)4/h6-9,15-16,25H,10-13H2,1-5H3
InChIKeyHHWSQCIBPKZURT-UHFFFAOYSA-N
XLogP5.71
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3410257) is 3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCC(C)C)c(NCCC(C)C)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is HHWSQCIBPKZURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4/c1-15(2)10-11-18-17(5)19(14-24)23-26-20-8-6-7-9-21(20)27(23)22(18)25-13-12-16(3)4/h6-9,15-16,25H,10-13H2,1-5H3.
What are the key properties of 3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 362.52 g/mol, XLogP of 5.71, 7 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-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3410257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).