3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide

C20H20N4O4 — CID 135749640

IUPAC3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C(\C)c2ccc(OC)cc2O)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O4/c1-4-24-20(27)16-8-6-5-7-15(16)18(23-24)19(26)22-21-12(2)14-10-9-13(28-3)11-17(14)25/h5-11,25H,4H2,1-3H3,(H,22,26)/b21-12+
InChIKeyWRUULHCCPMULLO-CIAFOILYSA-N
MW380.40 g/mol
LogP2.28
Rot. Bonds5

About 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide

3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 135749640) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID135749640
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C(\C)c2ccc(OC)cc2O)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O4/c1-4-24-20(27)16-8-6-5-7-15(16)18(23-24)19(26)22-21-12(2)14-10-9-13(28-3)11-17(14)25/h5-11,25H,4H2,1-3H3,(H,22,26)/b21-12+
InChIKeyWRUULHCCPMULLO-CIAFOILYSA-N
XLogP2.28
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811422
3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 3902222
3-butyl-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466295
N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 135811409
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218632
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 135725860
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9232844
3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9150107
2-hydroxy-4-methoxy-N-[(Z)-1-naphthalen-1-ylethylideneamino]benzamide
CID 126397741

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (CID 135749640) is 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C(\C)c2ccc(OC)cc2O)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is WRUULHCCPMULLO-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-4-24-20(27)16-8-6-5-7-15(16)18(23-24)19(26)22-21-12(2)14-10-9-13(28-3)11-17(14)25/h5-11,25H,4H2,1-3H3,(H,22,26)/b21-12+.
What are the key properties of 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 135749640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).