4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid

C18H16N2O4 — CID 4678779

IUPAC4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H16N2O4/c21-16-10-15(19-14-8-6-13(7-9-14)18(23)24)17(22)20(16)11-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,23,24)
InChIKeyUADTTZUIDNGYDV-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.12
Rot. Bonds5

About 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid

4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid (PubChem CID 4678779) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
PubChem CID4678779
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H16N2O4/c21-16-10-15(19-14-8-6-13(7-9-14)18(23)24)17(22)20(16)11-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,23,24)
InChIKeyUADTTZUIDNGYDV-UHFFFAOYSA-N
XLogP2.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid (CID 4678779) is 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid is O=C(O)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid?
The InChIKey is UADTTZUIDNGYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16-10-15(19-14-8-6-13(7-9-14)18(23)24)17(22)20(16)11-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,23,24).
What are the key properties of 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid?
4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 4678779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).