3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid

C15H19N3O3 — CID 106279134

IUPAC3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C15H19N3O3/c1-4-12-17-10-6-5-9(13(19)20)7-11(10)18(12)8-15(2,3)14(16)21/h5-7H,4,8H2,1-3H3,(H2,16,21)(H,19,20)
InChIKeyVBVHWZDVIMGVHU-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.81
Rot. Bonds5

About 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid

3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid (PubChem CID 106279134) 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-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
PubChem CID106279134
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C15H19N3O3/c1-4-12-17-10-6-5-9(13(19)20)7-11(10)18(12)8-15(2,3)14(16)21/h5-7H,4,8H2,1-3H3,(H2,16,21)(H,19,20)
InChIKeyVBVHWZDVIMGVHU-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

2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766
3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106097995
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774613
2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
2-ethyl-3-(1-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82773871

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid (CID 106279134) is 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1CC(C)(C)C(N)=O.
What is the InChIKey of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is VBVHWZDVIMGVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-12-17-10-6-5-9(13(19)20)7-11(10)18(12)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-5-carboxylic acid?
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-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-5-carboxylic acid is sourced from PubChem (CID 106279134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).