2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide

C20H20N4O3 — CID 44724691

IUPAC2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide
SMILESCOc1ccc(-c2nn(CC(=O)NN=C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H20N4O3/c1-13(2)21-22-18(25)12-24-20(26)17-7-5-4-6-16(17)19(23-24)14-8-10-15(27-3)11-9-14/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyJNPDHYQCZOSRNK-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide

2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide (PubChem CID 44724691) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide
PubChem CID44724691
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide
SMILESCOc1ccc(-c2nn(CC(=O)NN=C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H20N4O3/c1-13(2)21-22-18(25)12-24-20(26)17-7-5-4-6-16(17)19(23-24)14-8-10-15(27-3)11-9-14/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyJNPDHYQCZOSRNK-UHFFFAOYSA-N
XLogP2.58
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(4-methylphenyl)acetamide
CID 23854431
2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 44722763
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetamide
CID 44723237
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 1309611
2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 46192562
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
CID 53056462
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(2-methylphenyl)acetamide
CID 1080053
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
N-(3,4-dichlorophenyl)-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1417632

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide (CID 44724691) is 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide is COc1ccc(-c2nn(CC(=O)NN=C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide?
The InChIKey is JNPDHYQCZOSRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13(2)21-22-18(25)12-24-20(26)17-7-5-4-6-16(17)19(23-24)14-8-10-15(27-3)11-9-14/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide?
2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide has a molecular weight of 364.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide is sourced from PubChem (CID 44724691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).