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

C28H40N4 — CID 3797318

IUPAC2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCCCCNc1c(CCCC)c(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C28H40N4/c1-4-6-8-9-10-11-12-13-16-20-30-27-23(17-7-5-2)22(3)24(21-29)28-31-25-18-14-15-19-26(25)32(27)28/h14-15,18-19,30H,4-13,16-17,20H2,1-3H3
InChIKeyUODXDQMZUTUBOD-UHFFFAOYSA-N
MW432.66 g/mol
LogP7.95
Rot. Bonds14

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

2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3797318) has the molecular formula C28H40N4 and a molecular weight of 432.66 g/mol. Its IUPAC name is 2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3797318
Molecular FormulaC28H40N4
Molecular Weight432.66 g/mol
Exact Mass432.33
IUPAC Name2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCCCCNc1c(CCCC)c(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C28H40N4/c1-4-6-8-9-10-11-12-13-16-20-30-27-23(17-7-5-2)22(3)24(21-29)28-31-25-18-14-15-19-26(25)32(27)28/h14-15,18-19,30H,4-13,16-17,20H2,1-3H3
InChIKeyUODXDQMZUTUBOD-UHFFFAOYSA-N
XLogP7.95
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3797318) is 2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCCCCCCCCNc1c(CCCC)c(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is UODXDQMZUTUBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4/c1-4-6-8-9-10-11-12-13-16-20-30-27-23(17-7-5-2)22(3)24(21-29)28-31-25-18-14-15-19-26(25)32(27)28/h14-15,18-19,30H,4-13,16-17,20H2,1-3H3.
What are the key properties of 2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 432.66 g/mol, XLogP of 7.95, 14 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-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3797318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).