2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid

C15H20N2O2 — CID 113332177

IUPAC2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
SMILESCCCn1c(C(C)(C)C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C15H20N2O2/c1-5-9-17-11-8-6-7-10(13(18)19)12(11)16-14(17)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,18,19)
InChIKeyCTALEKABXAYWRH-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.44
Rot. Bonds3

About 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid

2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid (PubChem CID 113332177) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
PubChem CID113332177
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
SMILESCCCn1c(C(C)(C)C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C15H20N2O2/c1-5-9-17-11-8-6-7-10(13(18)19)12(11)16-14(17)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,18,19)
InChIKeyCTALEKABXAYWRH-UHFFFAOYSA-N
XLogP3.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid
CID 115543023
2-tert-butyl-1-(2-methoxy-2-oxoethyl)benzimidazole-4-carboxylic acid
CID 115542843
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid
CID 115543040
1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543142
2-tert-butyl-1-(3-methylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 115542872
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
1-[1-(2-hydroxyethyl)-2-(trifluoromethyl)benzimidazol-4-yl]ethanone
CID 134963333
1-(2-cyclopropylethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115543805
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
1-(2-methylpropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113332174
1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115542985

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid (CID 113332177) is 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid is CCCn1c(C(C)(C)C)nc2c(C(=O)O)cccc21.
What is the InChIKey of 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid?
The InChIKey is CTALEKABXAYWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-5-9-17-11-8-6-7-10(13(18)19)12(11)16-14(17)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid?
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 113332177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).