[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

C21H19N3O6 — CID 7191303

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H19N3O6/c1-2-29-21(28)22-17(25)13-30-20(27)18-15-10-6-7-11-16(15)19(26)24(23-18)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,25,28)
InChIKeyBYUBDSWGLIRKKS-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.87
Rot. Bonds6

About [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 7191303) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID7191303
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H19N3O6/c1-2-29-21(28)22-17(25)13-30-20(27)18-15-10-6-7-11-16(15)19(26)24(23-18)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,25,28)
InChIKeyBYUBDSWGLIRKKS-UHFFFAOYSA-N
XLogP1.87
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191321
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55305662
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 43026096
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973141
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 30763182
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40883240
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (CID 7191303) is [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is CCOC(=O)NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BYUBDSWGLIRKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-29-21(28)22-17(25)13-30-20(27)18-15-10-6-7-11-16(15)19(26)24(23-18)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,25,28).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 409.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7191303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).