3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid

C15H19N3O3 — CID 106097995

IUPAC3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1C(C)(C)CC(N)=O
InChIInChI=1S/C15H19N3O3/c1-4-13-17-10-6-5-9(14(20)21)7-11(10)18(13)15(2,3)8-12(16)19/h5-7H,4,8H2,1-3H3,(H2,16,19)(H,20,21)
InChIKeyISRYWRXCBNPGHY-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.91
Rot. Bonds5

About 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid

3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid (PubChem CID 106097995) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
PubChem CID106097995
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1C(C)(C)CC(N)=O
InChIInChI=1S/C15H19N3O3/c1-4-13-17-10-6-5-9(14(20)21)7-11(10)18(13)15(2,3)8-12(16)19/h5-7H,4,8H2,1-3H3,(H2,16,19)(H,20,21)
InChIKeyISRYWRXCBNPGHY-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 106279134
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-ethyl-3-phenylbenzimidazole-5-carboxylic acid
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3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide
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CID 106097692
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
3-benzhydryl-2-ethylbenzimidazole-5-carboxylic acid
CID 57260132
3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82769763
2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid (CID 106097995) is 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1C(C)(C)CC(N)=O.
What is the InChIKey of 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is ISRYWRXCBNPGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-13-17-10-6-5-9(14(20)21)7-11(10)18(13)15(2,3)8-12(16)19/h5-7H,4,8H2,1-3H3,(H2,16,19)(H,20,21).
What are the key properties of 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid?
3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 106097995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).