2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid

C13H16N2O3 — CID 113382181

IUPAC2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid
SMILESCOC(C)CCc1nc2c(C(=O)O)cccc2[nH]1
InChIInChI=1S/C13H16N2O3/c1-8(18-2)6-7-11-14-10-5-3-4-9(13(16)17)12(10)15-11/h3-5,8H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMAPFZLMSIJALIF-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.23
Rot. Bonds5

About 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid

2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 113382181) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID113382181
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid
SMILESCOC(C)CCc1nc2c(C(=O)O)cccc2[nH]1
InChIInChI=1S/C13H16N2O3/c1-8(18-2)6-7-11-14-10-5-3-4-9(13(16)17)12(10)15-11/h3-5,8H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMAPFZLMSIJALIF-UHFFFAOYSA-N
XLogP2.23
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid (CID 113382181) is 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid is COC(C)CCc1nc2c(C(=O)O)cccc2[nH]1.
What is the InChIKey of 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is MAPFZLMSIJALIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(18-2)6-7-11-14-10-5-3-4-9(13(16)17)12(10)15-11/h3-5,8H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid?
2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 113382181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).