(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C18H15N3O5 — CID 2619355

IUPAC(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1
InChIInChI=1S/C18H15N3O5/c22-15(19-12-6-2-1-3-7-12)11-26-16(23)10-21-18(25)14-9-5-4-8-13(14)17(24)20-21/h1-9H,10-11H2,(H,19,22)(H,20,24)
InChIKeyBFLKFJRKUAYQAP-UHFFFAOYSA-N
MW353.33 g/mol
LogP0.87
Rot. Bonds5

About (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2619355) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2619355
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1
InChIInChI=1S/C18H15N3O5/c22-15(19-12-6-2-1-3-7-12)11-26-16(23)10-21-18(25)14-9-5-4-8-13(14)17(24)20-21/h1-9H,10-11H2,(H,19,22)(H,20,24)
InChIKeyBFLKFJRKUAYQAP-UHFFFAOYSA-N
XLogP0.87
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2483673
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619302
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3978009
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 55355827
4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
CID 18162052
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619238
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18280384
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225982
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide
CID 26757705
N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 17477729

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2619355) is (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is BFLKFJRKUAYQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-15(19-12-6-2-1-3-7-12)11-26-16(23)10-21-18(25)14-9-5-4-8-13(14)17(24)20-21/h1-9H,10-11H2,(H,19,22)(H,20,24).
What are the key properties of (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 353.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2619355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).