[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

C25H27N3O5 — CID 16502867

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C25H27N3O5/c1-3-4-5-8-14-28-24(31)21-13-7-6-12-20(21)23(27-28)25(32)33-16-22(30)26-19-11-9-10-18(15-19)17(2)29/h6-7,9-13,15H,3-5,8,14,16H2,1-2H3,(H,26,30)
InChIKeyIIJFYSDTHISSKY-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.97
Rot. Bonds10

About [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 16502867) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID16502867
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C25H27N3O5/c1-3-4-5-8-14-28-24(31)21-13-7-6-12-20(21)23(27-28)25(32)33-16-22(30)26-19-11-9-10-18(15-19)17(2)29/h6-7,9-13,15H,3-5,8,14,16H2,1-2H3,(H,26,30)
InChIKeyIIJFYSDTHISSKY-UHFFFAOYSA-N
XLogP3.97
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate 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

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502915
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2423444
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (CID 16502867) is [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2c1=O.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is IIJFYSDTHISSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-4-5-8-14-28-24(31)21-13-7-6-12-20(21)23(27-28)25(32)33-16-22(30)26-19-11-9-10-18(15-19)17(2)29/h6-7,9-13,15H,3-5,8,14,16H2,1-2H3,(H,26,30).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16502867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).