[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H21N3O4 — CID 18201559

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-14-7-3-4-8-15(14)11-12-22-18(25)13-28-21(27)19-16-9-5-6-10-17(16)20(26)24(2)23-19/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyIOMHKNVGRAJCLQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.76
Rot. Bonds6

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 18201559) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID18201559
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-14-7-3-4-8-15(14)11-12-22-18(25)13-28-21(27)19-16-9-5-6-10-17(16)20(26)24(2)23-19/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyIOMHKNVGRAJCLQ-UHFFFAOYSA-N
XLogP1.76
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808406
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627574
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 31526897
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346196
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675414
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509771
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4783344

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 18201559) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cc1ccccc1CCNC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is IOMHKNVGRAJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-7-3-4-8-15(14)11-12-22-18(25)13-28-21(27)19-16-9-5-6-10-17(16)20(26)24(2)23-19/h3-10H,11-13H2,1-2H3,(H,22,25).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 18201559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).