[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

C23H25N3O4 — CID 8808406

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)NCc2ccccc2C)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-3-4-13-26-22(28)19-12-8-7-11-18(19)21(25-26)23(29)30-15-20(27)24-14-17-10-6-5-9-16(17)2/h5-12H,3-4,13-15H2,1-2H3,(H,24,27)
InChIKeyXGDDVAODWXSGSZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.98
Rot. Bonds8

About [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 8808406) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID8808406
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)NCc2ccccc2C)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-3-4-13-26-22(28)19-12-8-7-11-18(19)21(25-26)23(29)30-15-20(27)24-14-17-10-6-5-9-16(17)2/h5-12H,3-4,13-15H2,1-2H3,(H,24,27)
InChIKeyXGDDVAODWXSGSZ-UHFFFAOYSA-N
XLogP2.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-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-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325206
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502896
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18201559
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 8808406) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCC(=O)NCc2ccccc2C)c2ccccc2c1=O.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is XGDDVAODWXSGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-4-13-26-22(28)19-12-8-7-11-18(19)21(25-26)23(29)30-15-20(27)24-14-17-10-6-5-9-16(17)2/h5-12H,3-4,13-15H2,1-2H3,(H,24,27).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8808406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).