[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H19N3O4 — CID 2387383

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C20H19N3O4/c1-12-8-9-16(13(2)10-12)21-17(24)11-27-20(26)18-14-6-4-5-7-15(14)19(25)23(3)22-18/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyORBWEXKLOVTVQR-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.35
Rot. Bonds4

About [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2387383) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2387383
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C20H19N3O4/c1-12-8-9-16(13(2)10-12)21-17(24)11-27-20(26)18-14-6-4-5-7-15(14)19(25)23(3)22-18/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyORBWEXKLOVTVQR-UHFFFAOYSA-N
XLogP2.35
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4851125
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18201559
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352362
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4783344
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509795
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 24652598
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675414
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509771
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4240658

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2387383) is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cc1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ORBWEXKLOVTVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-8-9-16(13(2)10-12)21-17(24)11-27-20(26)18-14-6-4-5-7-15(14)19(25)23(3)22-18/h4-10H,11H2,1-3H3,(H,21,24).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2387383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).