2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid

C13H16N2O2 — CID 83857970

IUPAC2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1nc2cccc(C)c2n1C
InChIInChI=1S/C13H16N2O2/c1-4-9(13(16)17)12-14-10-7-5-6-8(2)11(10)15(12)3/h5-7,9H,4H2,1-3H3,(H,16,17)
InChIKeySLYRQXXJZMREMS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.46
Rot. Bonds3

About 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid

2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid (PubChem CID 83857970) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid
PubChem CID83857970
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1nc2cccc(C)c2n1C
InChIInChI=1S/C13H16N2O2/c1-4-9(13(16)17)12-14-10-7-5-6-8(2)11(10)15(12)3/h5-7,9H,4H2,1-3H3,(H,16,17)
InChIKeySLYRQXXJZMREMS-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-chloro-1-methylbenzimidazol-2-yl)propanoic acid
CID 83868053
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]ethanamine
CID 81455738
ethyl 2-(1,7-dimethylbenzimidazol-2-yl)-2-methylpropanoate
CID 81455583
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
1-[(1,7-dimethylbenzimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 81455939
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
1,7-dimethylbenzimidazol-2-amine;ethane
CID 170767427
3-(1,7-dimethylbenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 81455425
2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
CID 115553621
ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
CID 83441215
2-(1-methylindol-7-yl)butanoic acid
CID 82614336

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid?
The IUPAC name of 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid (CID 83857970) is 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid.
What is the SMILES notation for 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid?
The canonical SMILES for 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid is CCC(C(=O)O)c1nc2cccc(C)c2n1C.
What is the InChIKey of 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid?
The InChIKey is SLYRQXXJZMREMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-9(13(16)17)12-14-10-7-5-6-8(2)11(10)15(12)3/h5-7,9H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid?
2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-dimethylbenzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 83857970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).