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

C13H17N3O2 — CID 115542757

IUPAC1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CCN(C)C
InChIInChI=1S/C13H17N3O2/c1-9-14-12-10(13(17)18)5-4-6-11(12)16(9)8-7-15(2)3/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeySJLAUVFPJUZJLR-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.60
Rot. Bonds4

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

1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 115542757) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
PubChem CID115542757
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CCN(C)C
InChIInChI=1S/C13H17N3O2/c1-9-14-12-10(13(17)18)5-4-6-11(12)16(9)8-7-15(2)3/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeySJLAUVFPJUZJLR-UHFFFAOYSA-N
XLogP1.60
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
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
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755
1-[[1-(dimethylamino)cyclobutyl]methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 105419786
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 106407505

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid (CID 115542757) is 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cccc2n1CCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is SJLAUVFPJUZJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-14-12-10(13(17)18)5-4-6-11(12)16(9)8-7-15(2)3/h4-6H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid?
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115542757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).