2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile

C15H19N3O — CID 107941810

IUPAC2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile
SMILESCCCOCc1nc2cc(C#N)ccc2n1CCC
InChIInChI=1S/C15H19N3O/c1-3-7-18-14-6-5-12(10-16)9-13(14)17-15(18)11-19-8-4-2/h5-6,9H,3-4,7-8,11H2,1-2H3
InChIKeyCYGOIBQXPDYFFA-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.24
Rot. Bonds6

About 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile

2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile (PubChem CID 107941810) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile
PubChem CID107941810
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile
SMILESCCCOCc1nc2cc(C#N)ccc2n1CCC
InChIInChI=1S/C15H19N3O/c1-3-7-18-14-6-5-12(10-16)9-13(14)17-15(18)11-19-8-4-2/h5-6,9H,3-4,7-8,11H2,1-2H3
InChIKeyCYGOIBQXPDYFFA-UHFFFAOYSA-N
XLogP3.24
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxymethyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040254
1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941814
1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941811
1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941812
1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
CID 65035097
2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040444
2-(2,2-dimethylcyclopropyl)-1-propylbenzimidazole-5-carbonitrile
CID 107003447
2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile
CID 66263869
2-butyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040583
2-(5-methylthiophen-2-yl)-1-propylbenzimidazole-5-carbonitrile
CID 65040636
1-propyl-2-[(1-propylbenzimidazol-2-yl)methoxymethyl]benzimidazole
CID 11302951
2-cycloheptyl-1-propylbenzimidazole-5-carbonitrile
CID 65040307

Frequently Asked Questions

What is the IUPAC name of 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile (CID 107941810) is 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile is CCCOCc1nc2cc(C#N)ccc2n1CCC.
What is the InChIKey of 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile?
The InChIKey is CYGOIBQXPDYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-3-7-18-14-6-5-12(10-16)9-13(14)17-15(18)11-19-8-4-2/h5-6,9H,3-4,7-8,11H2,1-2H3.
What are the key properties of 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile?
2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 107941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).