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

C19H18N2O4 — CID 2838675

IUPAC4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCN(Cc1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H18N2O4/c1-20(12-13-5-3-2-4-6-13)16-11-17(22)21(18(16)23)15-9-7-14(8-10-15)19(24)25/h2-10,16H,11-12H2,1H3,(H,24,25)
InChIKeyNYAODXZCLXFABB-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.15
Rot. Bonds5

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

4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 2838675) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID2838675
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCN(Cc1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H18N2O4/c1-20(12-13-5-3-2-4-6-13)16-11-17(22)21(18(16)23)15-9-7-14(8-10-15)19(24)25/h2-10,16H,11-12H2,1H3,(H,24,25)
InChIKeyNYAODXZCLXFABB-UHFFFAOYSA-N
XLogP2.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
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-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 2838675) is 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid is CN(Cc1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is NYAODXZCLXFABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-20(12-13-5-3-2-4-6-13)16-11-17(22)21(18(16)23)15-9-7-14(8-10-15)19(24)25/h2-10,16H,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 2838675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).