1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

C23H30N4 — CID 3751757

IUPAC1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C23H30N4/c1-4-5-6-7-8-11-14-25-22-15-18(17(2)3)19(16-24)23-26-20-12-9-10-13-21(20)27(22)23/h9-10,12-13,15,17,25H,4-8,11,14H2,1-3H3
InChIKeyUHJQFWKBHFCHGC-UHFFFAOYSA-N
MW362.52 g/mol
LogP6.25
Rot. Bonds9

About 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3751757) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3751757
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC Name1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C23H30N4/c1-4-5-6-7-8-11-14-25-22-15-18(17(2)3)19(16-24)23-26-20-12-9-10-13-21(20)27(22)23/h9-10,12-13,15,17,25H,4-8,11,14H2,1-3H3
InChIKeyUHJQFWKBHFCHGC-UHFFFAOYSA-N
XLogP6.25
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 56.25
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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Related Compounds

2-Amino-1-Methyl-6-Phenylimidazo(4,5-b)Pyridine
CID 1530
Glasdegib
CID 25166913
Lerisetron
CID 65997
Tecastemizole
CID 123618
1-Chloro-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 355876
2-(Hydroxyamino)-1-methyl-6-phenylimidazo(4,5-b)pyridine
CID 104954
Bms 345541
CID 9926054
11-(2-Methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 3157187
13-Amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
CID 699043
4(2'-Aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline
CID 9813758
5,7-diphenyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine
CID 16109428
2,6-Diphenyl-8-(1-ethylpropyl)-1-deazapurine
CID 16109429

Frequently Asked Questions

What is the IUPAC name of 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3751757) is 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCCCCCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is UHJQFWKBHFCHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4/c1-4-5-6-7-8-11-14-25-22-15-18(17(2)3)19(16-24)23-26-20-12-9-10-13-21(20)27(22)23/h9-10,12-13,15,17,25H,4-8,11,14H2,1-3H3.
What are the key properties of 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 362.52 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3751757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).