[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C21H19N3O6 — CID 24687824

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C21H19N3O6/c1-12(25)14-6-5-7-15(10-14)22-19(27)13(2)30-18(26)11-24-21(29)17-9-4-3-8-16(17)20(28)23-24/h3-10,13H,11H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyKAPMIECOOXROQR-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.46
Rot. Bonds6

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24687824) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24687824
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C21H19N3O6/c1-12(25)14-6-5-7-15(10-14)22-19(27)13(2)30-18(26)11-24-21(29)17-9-4-3-8-16(17)20(28)23-24/h3-10,13H,11H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyKAPMIECOOXROQR-UHFFFAOYSA-N
XLogP1.46
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415365
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 46810427
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165095
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165096
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7994832
ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
CID 9228145
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 46790161
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225974
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 5038440
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24687824) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is KAPMIECOOXROQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-12(25)14-6-5-7-15(10-14)22-19(27)13(2)30-18(26)11-24-21(29)17-9-4-3-8-16(17)20(28)23-24/h3-10,13H,11H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 409.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24687824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).