2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C28H28N4O5 — CID 46192562

IUPAC2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc(-c3ccc(C)c(C)c3)c3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C28H28N4O5/c1-17-10-11-20(12-18(17)2)26-21-8-6-7-9-22(21)28(34)32(31-26)16-25(33)30-29-15-19-13-23(35-3)27(37-5)24(14-19)36-4/h6-15H,16H2,1-5H3,(H,30,33)/b29-15+
InChIKeyLCAXUPLVODUAIK-WKULSOCRSA-N
MW500.56 g/mol
LogP3.86
Rot. Bonds8

About 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 46192562) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID46192562
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc(-c3ccc(C)c(C)c3)c3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C28H28N4O5/c1-17-10-11-20(12-18(17)2)26-21-8-6-7-9-22(21)28(34)32(31-26)16-25(33)30-29-15-19-13-23(35-3)27(37-5)24(14-19)36-4/h6-15H,16H2,1-5H3,(H,30,33)/b29-15+
InChIKeyLCAXUPLVODUAIK-WKULSOCRSA-N
XLogP3.86
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-fluorophenyl)-1-oxophthalazin-2-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 44722763
N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetamide
CID 44723237
2-(benzimidazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1184903
2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(propan-2-ylideneamino)acetamide
CID 44724691
N-[2-methoxy-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 1314910
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 1309611
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6902015
N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 3813231
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5331422

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 46192562) is 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2nc(-c3ccc(C)c(C)c3)c3ccccc3c2=O)cc(OC)c1OC.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is LCAXUPLVODUAIK-WKULSOCRSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-17-10-11-20(12-18(17)2)26-21-8-6-7-9-22(21)28(34)32(31-26)16-25(33)30-29-15-19-13-23(35-3)27(37-5)24(14-19)36-4/h6-15H,16H2,1-5H3,(H,30,33)/b29-15+.
What are the key properties of 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 500.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 46192562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).