3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid

C12H13N3O3 — CID 112577230

IUPAC3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
SMILESCNC(=O)CCn1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C12H13N3O3/c1-13-10(16)5-6-15-7-14-9-4-2-3-8(11(9)15)12(17)18/h2-4,7H,5-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyHXJOUPVFVVCWGP-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.87
Rot. Bonds4

About 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid

3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid (PubChem CID 112577230) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
PubChem CID112577230
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
SMILESCNC(=O)CCn1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C12H13N3O3/c1-13-10(16)5-6-15-7-14-9-4-2-3-8(11(9)15)12(17)18/h2-4,7H,5-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyHXJOUPVFVVCWGP-UHFFFAOYSA-N
XLogP0.87
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-[2-(methylsulfamoyl)ethyl]benzimidazole-4-carboxylic acid
CID 106339628
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417
3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
CID 115933215
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984
3-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933573
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid (CID 112577230) is 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid is CNC(=O)CCn1cnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid?
The InChIKey is HXJOUPVFVVCWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-13-10(16)5-6-15-7-14-9-4-2-3-8(11(9)15)12(17)18/h2-4,7H,5-6H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid?
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).