1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid

C13H15N3O3 — CID 113332225

IUPAC1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
SMILESCCNC(=O)C(C)n1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H15N3O3/c1-3-14-12(17)8(2)16-7-15-11-9(13(18)19)5-4-6-10(11)16/h4-8H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyPEXBDDIMHVWOIF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.43
Rot. Bonds4

About 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid

1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid (PubChem CID 113332225) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
PubChem CID113332225
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
SMILESCCNC(=O)C(C)n1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H15N3O3/c1-3-14-12(17)8(2)16-7-15-11-9(13(18)19)5-4-6-10(11)16/h4-8H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyPEXBDDIMHVWOIF-UHFFFAOYSA-N
XLogP1.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(ethylamino)-1-oxopropan-2-yl]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

1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid
CID 115543869
1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543263
1-(1-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543091
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-(4-ethylphenyl)benzimidazole-4-carboxylic acid
CID 115542688
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid
CID 43316546
1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
CID 115543574
1-[2-(2-hydroxyethyl)pentyl]benzimidazole-4-carboxylic acid
CID 106116847
N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
CID 42959454
1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
CID 83019459
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159

Frequently Asked Questions

What is the IUPAC name of 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid (CID 113332225) is 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid is CCNC(=O)C(C)n1cnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid?
The InChIKey is PEXBDDIMHVWOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-14-12(17)8(2)16-7-15-11-9(13(18)19)5-4-6-10(11)16/h4-8H,3H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid?
1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 113332225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).