3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid

C15H19N3O3 — CID 106279149

IUPAC3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1CC(C)(C)C(N)=O
InChIInChI=1S/C15H19N3O3/c1-4-11-17-10-7-5-6-9(13(19)20)12(10)18(11)8-15(2,3)14(16)21/h5-7H,4,8H2,1-3H3,(H2,16,21)(H,19,20)
InChIKeyXHUZKBHOMLAADZ-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.81
Rot. Bonds5

About 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid

3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid (PubChem CID 106279149) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
PubChem CID106279149
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1CC(C)(C)C(N)=O
InChIInChI=1S/C15H19N3O3/c1-4-11-17-10-7-5-6-9(13(19)20)12(10)18(11)8-15(2,3)14(16)21/h5-7H,4,8H2,1-3H3,(H2,16,21)(H,19,20)
InChIKeyXHUZKBHOMLAADZ-UHFFFAOYSA-N
XLogP1.81
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106279134
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
2-ethyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933365
2-ethyl-3-(4-hydroxycyclohexyl)benzimidazole-4-carboxylic acid
CID 104966802
3-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106346772
3-(2-methylbutan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 115932628
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630
2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid
CID 107866416

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid (CID 106279149) is 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1CC(C)(C)C(N)=O.
What is the InChIKey of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid?
The InChIKey is XHUZKBHOMLAADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-11-17-10-7-5-6-9(13(19)20)12(10)18(11)8-15(2,3)14(16)21/h5-7H,4,8H2,1-3H3,(H2,16,21)(H,19,20).
What are the key properties of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid?
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).