1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid

C12H14N2O3 — CID 115543015

IUPAC1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCOCCn1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C12H14N2O3/c1-8-13-11-9(12(15)16)4-3-5-10(11)14(8)6-7-17-2/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyBDUBZPSWRUYASQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.69
Rot. Bonds4

About 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid

1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 115543015) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID115543015
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCOCCn1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C12H14N2O3/c1-8-13-11-9(12(15)16)4-3-5-10(11)14(8)6-7-17-2/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyBDUBZPSWRUYASQ-UHFFFAOYSA-N
XLogP1.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
2-methyl-1-(2-morpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 115542771
2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid
CID 115543023
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
CID 166152409
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid (CID 115543015) is 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid is COCCn1c(C)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is BDUBZPSWRUYASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-13-11-9(12(15)16)4-3-5-10(11)14(8)6-7-17-2/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid?
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).