3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide

C23H26N4O3 — CID 9232844

IUPAC3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N/N=C(/C)c2cc(C)ccc2OC)c2ccccc2c1=O
InChIInChI=1S/C23H26N4O3/c1-5-6-13-27-23(29)18-10-8-7-9-17(18)21(26-27)22(28)25-24-16(3)19-14-15(2)11-12-20(19)30-4/h7-12,14H,5-6,13H2,1-4H3,(H,25,28)/b24-16-
InChIKeyGAXVZEIWQIWKBT-JLPGSUDCSA-N
MW406.49 g/mol
LogP3.67
Rot. Bonds7

About 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide

3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 9232844) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID9232844
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N/N=C(/C)c2cc(C)ccc2OC)c2ccccc2c1=O
InChIInChI=1S/C23H26N4O3/c1-5-6-13-27-23(29)18-10-8-7-9-17(18)21(26-27)22(28)25-24-16(3)19-14-15(2)11-12-20(19)30-4/h7-12,14H,5-6,13H2,1-4H3,(H,25,28)/b24-16-
InChIKeyGAXVZEIWQIWKBT-JLPGSUDCSA-N
XLogP3.67
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.67
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

3-butyl-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466295
3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9151712
3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466306
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811422
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135749640
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673629
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (CID 9232844) is 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)N/N=C(/C)c2cc(C)ccc2OC)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is GAXVZEIWQIWKBT-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-5-6-13-27-23(29)18-10-8-7-9-17(18)21(26-27)22(28)25-24-16(3)19-14-15(2)11-12-20(19)30-4/h7-12,14H,5-6,13H2,1-4H3,(H,25,28)/b24-16-.
What are the key properties of 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9232844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).