1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid

C14H17N3O3 — CID 106097999

IUPAC1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1C(C)(C)CC(N)=O
InChIInChI=1S/C14H17N3O3/c1-8-16-12-9(13(19)20)5-4-6-10(12)17(8)14(2,3)7-11(15)18/h4-6H,7H2,1-3H3,(H2,15,18)(H,19,20)
InChIKeyPDBAAEYEJUTTGL-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.65
Rot. Bonds4

About 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid

1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 106097999) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID106097999
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1C(C)(C)CC(N)=O
InChIInChI=1S/C14H17N3O3/c1-8-16-12-9(13(19)20)5-4-6-10(12)17(8)14(2,3)7-11(15)18/h4-6H,7H2,1-3H3,(H2,15,18)(H,19,20)
InChIKeyPDBAAEYEJUTTGL-UHFFFAOYSA-N
XLogP1.65
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-4-chlorobenzimidazol-1-yl)-3-methylbutanamide
CID 106097537
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097695
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514
3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide
CID 106097646
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
1-tert-butyl-2-cyclopropylbenzimidazole-4-carboxylic acid
CID 115542790
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-[[1-(dimethylamino)cyclobutyl]methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 105419786

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid (CID 106097999) is 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cccc2n1C(C)(C)CC(N)=O.
What is the InChIKey of 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is PDBAAEYEJUTTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-16-12-9(13(19)20)5-4-6-10(12)17(8)14(2,3)7-11(15)18/h4-6H,7H2,1-3H3,(H2,15,18)(H,19,20).
What are the key properties of 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid?
1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106097999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).