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

C25H22N4O4 — CID 3902222

IUPAC3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(O)c1
InChIInChI=1S/C25H22N4O4/c1-16(19-13-12-18(33-2)14-22(19)30)26-27-24(31)23-20-10-6-7-11-21(20)25(32)29(28-23)15-17-8-4-3-5-9-17/h3-14,30H,15H2,1-2H3,(H,27,31)
InChIKeyIJOWAMJUPCOWFJ-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.31
Rot. Bonds6

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

3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 3902222) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID3902222
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(O)c1
InChIInChI=1S/C25H22N4O4/c1-16(19-13-12-18(33-2)14-22(19)30)26-27-24(31)23-20-10-6-7-11-21(20)25(32)29(28-23)15-17-8-4-3-5-9-17/h3-14,30H,15H2,1-2H3,(H,27,31)
InChIKeyIJOWAMJUPCOWFJ-UHFFFAOYSA-N
XLogP3.31
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.31
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

3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135749640
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811422
3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 16555980
3-butyl-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466295
N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 4203071
N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 135811409
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 135725860
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
2-hydroxy-4-methoxy-N-[(Z)-1-naphthalen-1-ylethylideneamino]benzamide
CID 126397741
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 30763182
3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 135675563

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (CID 3902222) is 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is COc1ccc(C(C)=NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(O)c1.
What is the InChIKey of 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is IJOWAMJUPCOWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16(19-13-12-18(33-2)14-22(19)30)26-27-24(31)23-20-10-6-7-11-21(20)25(32)29(28-23)15-17-8-4-3-5-9-17/h3-14,30H,15H2,1-2H3,(H,27,31).
What are the key properties of 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3902222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).