4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid

C18H18N2O4 — CID 851956

IUPAC4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N2O4/c21-16(10-11-17(22)23)20-15-9-5-4-8-14(15)18(24)19-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyWQCRJHXDFQGEGL-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.42
Rot. Bonds7

About 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid

4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid (PubChem CID 851956) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid
PubChem CID851956
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N2O4/c21-16(10-11-17(22)23)20-15-9-5-4-8-14(15)18(24)19-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyWQCRJHXDFQGEGL-UHFFFAOYSA-N
XLogP2.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid (CID 851956) is 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid?
The InChIKey is WQCRJHXDFQGEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-16(10-11-17(22)23)20-15-9-5-4-8-14(15)18(24)19-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid?
4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylcarbamoyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 851956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).