1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid

C13H15N3O4 — CID 106240755

IUPAC1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CCOCC(N)=O
InChIInChI=1S/C13H15N3O4/c1-8-15-12-9(13(18)19)3-2-4-10(12)16(8)5-6-20-7-11(14)17/h2-4H,5-7H2,1H3,(H2,14,17)(H,18,19)
InChIKeyOCTNWIUNUQGRTJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.54
Rot. Bonds6

About 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid

1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 106240755) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
PubChem CID106240755
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CCOCC(N)=O
InChIInChI=1S/C13H15N3O4/c1-8-15-12-9(13(18)19)3-2-4-10(12)16(8)5-6-20-7-11(14)17/h2-4H,5-7H2,1H3,(H2,14,17)(H,18,19)
InChIKeyOCTNWIUNUQGRTJ-UHFFFAOYSA-N
XLogP0.54
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
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
methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate
CID 166152410
2-[2-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240669
1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid (CID 106240755) is 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cccc2n1CCOCC(N)=O.
What is the InChIKey of 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is OCTNWIUNUQGRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-15-12-9(13(18)19)3-2-4-10(12)16(8)5-6-20-7-11(14)17/h2-4H,5-7H2,1H3,(H2,14,17)(H,18,19).
What are the key properties of 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid?
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106240755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).