2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide

C13H15N3O3 — CID 134023520

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C13H15N3O3/c1-3-15(2)11(17)8-16-13(19)10-7-5-4-6-9(10)12(18)14-16/h4-7H,3,8H2,1-2H3,(H,14,18)
InChIKeyCNJYGVFHPFZMSH-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.17
Rot. Bonds3

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide (PubChem CID 134023520) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
PubChem CID134023520
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C13H15N3O3/c1-3-15(2)11(17)8-16-13(19)10-7-5-4-6-9(10)12(18)14-16/h4-7H,3,8H2,1-2H3,(H,14,18)
InChIKeyCNJYGVFHPFZMSH-UHFFFAOYSA-N
XLogP0.17
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833526
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461
4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56511675
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 40709624
N-[(2,4-difluorophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 55537248
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
N-[2-(4-chlorophenoxy)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 27795578
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 9417067
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 9417568
2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24518425
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 26959350
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 9182098

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide (CID 134023520) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide is CCN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide?
The InChIKey is CNJYGVFHPFZMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-15(2)11(17)8-16-13(19)10-7-5-4-6-9(10)12(18)14-16/h4-7H,3,8H2,1-2H3,(H,14,18).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide has a molecular weight of 261.28 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide is sourced from PubChem (CID 134023520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).