4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate

C17H14N3O3- — CID 3680939

IUPAC4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H15N3O3/c21-15(9-10-16(22)23)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)20-17/h1-8H,9-10H2,(H,18,21)(H,19,20)(H,22,23)/p-1
InChIKeyARVPDCQNTCJVSU-UHFFFAOYSA-M
MW308.32 g/mol
LogP1.70
Rot. Bonds5

About 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate

4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate (PubChem CID 3680939) has the molecular formula C17H14N3O3- and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
PubChem CID3680939
Molecular FormulaC17H14N3O3-
Molecular Weight308.32 g/mol
Exact Mass308.10
IUPAC Name4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H15N3O3/c21-15(9-10-16(22)23)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)20-17/h1-8H,9-10H2,(H,18,21)(H,19,20)(H,22,23)/p-1
InChIKeyARVPDCQNTCJVSU-UHFFFAOYSA-M
XLogP1.70
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate 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

4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
CID 101392453
methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
CID 118717470
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586254
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 46339370
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 22584796
3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide
CID 11628600
N-[3-[4-(1H-benzimidazol-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide
CID 25373410
N-[4-(1H-benzimidazol-2-yl)phenyl]-2,2,2-trichloroacetamide
CID 1348553
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylphenoxy)propanamide
CID 17296614
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 2091179
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 163329363

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate?
The IUPAC name of 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate (CID 3680939) is 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate is O=C([O-])CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate?
The InChIKey is ARVPDCQNTCJVSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O3/c21-15(9-10-16(22)23)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)20-17/h1-8H,9-10H2,(H,18,21)(H,19,20)(H,22,23)/p-1.
What are the key properties of 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate?
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate has a molecular weight of 308.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate is sourced from PubChem (CID 3680939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).