3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid

C15H17N3O3 — CID 82770860

IUPAC3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1CC(=O)NC1CC1
InChIInChI=1S/C15H17N3O3/c1-2-13-17-11-6-3-9(15(20)21)7-12(11)18(13)8-14(19)16-10-4-5-10/h3,6-7,10H,2,4-5,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyRKVGRAPQBTZEMA-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.58
Rot. Bonds5

About 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid

3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid (PubChem CID 82770860) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid
PubChem CID82770860
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1CC(=O)NC1CC1
InChIInChI=1S/C15H17N3O3/c1-2-13-17-11-6-3-9(15(20)21)7-12(11)18(13)8-14(19)16-10-4-5-10/h3,6-7,10H,2,4-5,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyRKVGRAPQBTZEMA-UHFFFAOYSA-N
XLogP1.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
3-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 82770724
2-(2-ethylbenzimidazol-1-yl)-N-(oxan-4-yl)acetamide
CID 115588669
2-(2-ethylbenzimidazol-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 51219854
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106279134
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 55428267

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid (CID 82770860) is 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1CC(=O)NC1CC1.
What is the InChIKey of 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is RKVGRAPQBTZEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-13-17-11-6-3-9(15(20)21)7-12(11)18(13)8-14(19)16-10-4-5-10/h3,6-7,10H,2,4-5,8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid?
3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82770860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).