3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C19H17N3O4 — CID 2388041

IUPAC3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C19H17N3O4/c1-2-12-7-9-13(10-8-12)20-16(23)11-22-18(24)15-6-4-3-5-14(15)17(21-22)19(25)26/h3-10H,2,11H2,1H3,(H,20,23)(H,25,26)
InChIKeyAHZZINRBYMQXPS-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.30
Rot. Bonds5

About 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2388041) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2388041
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C19H17N3O4/c1-2-12-7-9-13(10-8-12)20-16(23)11-22-18(24)15-6-4-3-5-14(15)17(21-22)19(25)26/h3-10H,2,11H2,1H3,(H,20,23)(H,25,26)
InChIKeyAHZZINRBYMQXPS-UHFFFAOYSA-N
XLogP2.30
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-Acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
CID 10452194
4-[2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-acetylamino]-benzoic acid methyl ester
CID 599715
4-[2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-acetylamino]-benzoic acid ethyl ester
CID 1081067
N,N-diethyl-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzamide
CID 1306519
3-[2-(2,4-Difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2429165
4-Oxo-3-phenyl-3,4-dihydrophthalazine-1-carboxylic acid
CID 230918
3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363204
3-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363236
3-[2-[(1,5-Dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid
CID 2363621
4-Oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid
CID 2379330
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2394891
4-Oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
CID 2998102

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2388041) is 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CCc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is AHZZINRBYMQXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-12-7-9-13(10-8-12)20-16(23)11-22-18(24)15-6-4-3-5-14(15)17(21-22)19(25)26/h3-10H,2,11H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2388041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).