2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid

C17H24N2O2 — CID 115932801

IUPAC2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
SMILESCCCCCn1c(C(C)(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C17H24N2O2/c1-5-6-7-11-19-14-12(15(20)21)9-8-10-13(14)18-16(19)17(2,3)4/h8-10H,5-7,11H2,1-4H3,(H,20,21)
InChIKeyVBHNRTHNSDJDST-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.22
Rot. Bonds5

About 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid

2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid (PubChem CID 115932801) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
PubChem CID115932801
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
SMILESCCCCCn1c(C(C)(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C17H24N2O2/c1-5-6-7-11-19-14-12(15(20)21)9-8-10-13(14)18-16(19)17(2,3)4/h8-10H,5-7,11H2,1-4H3,(H,20,21)
InChIKeyVBHNRTHNSDJDST-UHFFFAOYSA-N
XLogP4.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 115932790
3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid
CID 115932942
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115933504
3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
CID 106842855
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
2-tert-butyl-1-pentylbenzimidazole
CID 17000368
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932940
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(2-methylbutan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 115932628
2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid
CID 115543023

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid (CID 115932801) is 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid is CCCCCn1c(C(C)(C)C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid?
The InChIKey is VBHNRTHNSDJDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-6-7-11-19-14-12(15(20)21)9-8-10-13(14)18-16(19)17(2,3)4/h8-10H,5-7,11H2,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid?
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115932801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).