3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid

C15H19N3O3 — CID 115932942

IUPAC3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2cccc(C(=O)O)c2n1CCC(N)=O
InChIInChI=1S/C15H19N3O3/c1-15(2,3)14-17-10-6-4-5-9(13(20)21)12(10)18(14)8-7-11(16)19/h4-6H,7-8H2,1-3H3,(H2,16,19)(H,20,21)
InChIKeyUZBOAACASADJPB-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.91
Rot. Bonds4

About 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid

3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid (PubChem CID 115932942) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid
PubChem CID115932942
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2cccc(C(=O)O)c2n1CCC(N)=O
InChIInChI=1S/C15H19N3O3/c1-15(2,3)14-17-10-6-4-5-9(13(20)21)12(10)18(14)8-7-11(16)19/h4-6H,7-8H2,1-3H3,(H2,16,19)(H,20,21)
InChIKeyUZBOAACASADJPB-UHFFFAOYSA-N
XLogP1.91
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932940
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 115932790
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115933504
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid
CID 87382828
3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid (CID 115932942) is 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid is CC(C)(C)c1nc2cccc(C(=O)O)c2n1CCC(N)=O.
What is the InChIKey of 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid?
The InChIKey is UZBOAACASADJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)14-17-10-6-4-5-9(13(20)21)12(10)18(14)8-7-11(16)19/h4-6H,7-8H2,1-3H3,(H2,16,19)(H,20,21).
What are the key properties of 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid?
3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115932942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).