2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile

C17H23N3 — CID 114754151

IUPAC2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
SMILESCCCCCCc1nc2cc(C#N)ccc2n1C(C)C
InChIInChI=1S/C17H23N3/c1-4-5-6-7-8-17-19-15-11-14(12-18)9-10-16(15)20(17)13(2)3/h9-11,13H,4-8H2,1-3H3
InChIKeyVHQUCDTVFPEOJF-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.61
Rot. Bonds6

About 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile

2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile (PubChem CID 114754151) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
PubChem CID114754151
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
SMILESCCCCCCc1nc2cc(C#N)ccc2n1C(C)C
InChIInChI=1S/C17H23N3/c1-4-5-6-7-8-17-19-15-11-14(12-18)9-10-16(15)20(17)13(2)3/h9-11,13H,4-8H2,1-3H3
InChIKeyVHQUCDTVFPEOJF-UHFFFAOYSA-N
XLogP4.61
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941811
1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile
CID 114754152
2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
CID 23155537
2-(2-cyclopentylethyl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040168
2-butyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040583
2-[2-(oxolan-2-yl)ethyl]-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65159598
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-(5-ethylthiophen-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040081
1-chloro-2-ethylbenzimidazole-5-carbonitrile
CID 141051765
1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile
CID 65040568
3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 54919824

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile (CID 114754151) is 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile is CCCCCCc1nc2cc(C#N)ccc2n1C(C)C.
What is the InChIKey of 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile?
The InChIKey is VHQUCDTVFPEOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-4-5-6-7-8-17-19-15-11-14(12-18)9-10-16(15)20(17)13(2)3/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile?
2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile has a molecular weight of 269.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 114754151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).