ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate

C16H19N3O5 — CID 121048529

IUPACethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1nn(CCOC)c(=O)c2ccccc12
InChIInChI=1S/C16H19N3O5/c1-3-24-16(22)14(20)17-10-13-11-6-4-5-7-12(11)15(21)19(18-13)8-9-23-2/h4-7H,3,8-10H2,1-2H3,(H,17,20)
InChIKeyWNEWRYNAFUMYLU-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.22
Rot. Bonds6

About ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate

ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate (PubChem CID 121048529) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
PubChem CID121048529
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nameethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1nn(CCOC)c(=O)c2ccccc12
InChIInChI=1S/C16H19N3O5/c1-3-24-16(22)14(20)17-10-13-11-6-4-5-7-12(11)15(21)19(18-13)8-9-23-2/h4-7H,3,8-10H2,1-2H3,(H,17,20)
InChIKeyWNEWRYNAFUMYLU-UHFFFAOYSA-N
XLogP0.22
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]cyclopropanecarboxamide
CID 121048517
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-methylpropanamide
CID 121048510
1-benzyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048741
methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
CID 121048641
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121048595
2-(1,2-benzoxazol-3-yl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide
CID 121048484
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-oxo-4-phenylbutanamide
CID 121048455
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]furan-2-carboxamide
CID 121048633
1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048755
1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea
CID 121048443
1-cyclohexyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048720
5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide
CID 121048573

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate (CID 121048529) is ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1nn(CCOC)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate?
The InChIKey is WNEWRYNAFUMYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-3-24-16(22)14(20)17-10-13-11-6-4-5-7-12(11)15(21)19(18-13)8-9-23-2/h4-7H,3,8-10H2,1-2H3,(H,17,20).
What are the key properties of ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate?
ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate has a molecular weight of 333.34 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate is sourced from PubChem (CID 121048529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).