N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide

C21H22N4O4 — CID 135811422

IUPACN-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C(\C)c2ccc(OC)cc2O)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4/c1-4-11-25-21(28)17-8-6-5-7-16(17)19(24-25)20(27)23-22-13(2)15-10-9-14(29-3)12-18(15)26/h5-10,12,26H,4,11H2,1-3H3,(H,23,27)/b22-13+
InChIKeyJUYZHDDMOFPEEV-LPYMAVHISA-N
MW394.43 g/mol
LogP2.67
Rot. Bonds6

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

N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 135811422) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID135811422
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C(\C)c2ccc(OC)cc2O)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4/c1-4-11-25-21(28)17-8-6-5-7-16(17)19(24-25)20(27)23-22-13(2)15-10-9-14(29-3)12-18(15)26/h5-10,12,26H,4,11H2,1-3H3,(H,23,27)/b22-13+
InChIKeyJUYZHDDMOFPEEV-LPYMAVHISA-N
XLogP2.67
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.67
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
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-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9232844
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
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
2-hydroxy-4-methoxy-N-[(Z)-1-naphthalen-1-ylethylideneamino]benzamide
CID 126397741
4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 27843459
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide (CID 135811422) is N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)N/N=C(\C)c2ccc(OC)cc2O)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is JUYZHDDMOFPEEV-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-11-25-21(28)17-8-6-5-7-16(17)19(24-25)20(27)23-22-13(2)15-10-9-14(29-3)12-18(15)26/h5-10,12,26H,4,11H2,1-3H3,(H,23,27)/b22-13+.
What are the key properties of N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 135811422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).