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

C17H15N3O3 — CID 767937

IUPAC4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
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)
InChIKeyARVPDCQNTCJVSU-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.03
Rot. Bonds5

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

4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid (PubChem CID 767937) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
PubChem CID767937
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
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)
InChIKeyARVPDCQNTCJVSU-UHFFFAOYSA-N
XLogP3.03
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
CID 101392453
methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
CID 118717470
3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
CID 122561896
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 46339370
(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 6032890
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
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-(4-methoxyphenyl)sulfonylpropanamide
CID 18586254
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 2091179
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylphenoxy)propanamide
CID 17296614

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid (CID 767937) is 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid?
The InChIKey is ARVPDCQNTCJVSU-UHFFFAOYSA-N. 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).
What are the key properties of 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid?
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid has a molecular weight of 309.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 767937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).