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

C17H18N4 — CID 3112193

IUPAC1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H18N4/c1-3-4-9-19-16-10-12(2)13(11-18)17-20-14-7-5-6-8-15(14)21(16)17/h5-8,10,19H,3-4,9H2,1-2H3
InChIKeyPDBMMPSXBQYWCE-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.88
Rot. Bonds4

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

1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3112193) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3112193
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H18N4/c1-3-4-9-19-16-10-12(2)13(11-18)17-20-14-7-5-6-8-15(14)21(16)17/h5-8,10,19H,3-4,9H2,1-2H3
InChIKeyPDBMMPSXBQYWCE-UHFFFAOYSA-N
XLogP3.88
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.88
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 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3112193) is 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCNc1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is PDBMMPSXBQYWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-3-4-9-19-16-10-12(2)13(11-18)17-20-14-7-5-6-8-15(14)21(16)17/h5-8,10,19H,3-4,9H2,1-2H3.
What are the key properties of 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3112193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).