[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

C27H33N3O4 — CID 16502896

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)c2ccccc2c1=O
InChIInChI=1S/C27H33N3O4/c1-5-6-7-10-16-30-26(32)22-14-9-8-13-21(22)25(29-30)27(33)34-17-23(31)28-24-19(4)12-11-15-20(24)18(2)3/h8-9,11-15,18H,5-7,10,16-17H2,1-4H3,(H,28,31)
InChIKeyZTOFQNDKSXEDGK-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.20
Rot. Bonds10

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 16502896) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID16502896
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)c2ccccc2c1=O
InChIInChI=1S/C27H33N3O4/c1-5-6-7-10-16-30-26(32)22-14-9-8-13-21(22)25(29-30)27(33)34-17-23(31)28-24-19(4)12-11-15-20(24)18(2)3/h8-9,11-15,18H,5-7,10,16-17H2,1-4H3,(H,28,31)
InChIKeyZTOFQNDKSXEDGK-UHFFFAOYSA-N
XLogP5.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-methyl-6-propan-2-ylanilino)-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-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46607636
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2423444
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795320
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808406

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (CID 16502896) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)c2ccccc2c1=O.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ZTOFQNDKSXEDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-5-6-7-10-16-30-26(32)22-14-9-8-13-21(22)25(29-30)27(33)34-17-23(31)28-24-19(4)12-11-15-20(24)18(2)3/h8-9,11-15,18H,5-7,10,16-17H2,1-4H3,(H,28,31).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16502896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).