N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

C22H24N4O4 — CID 42996860

IUPACN-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(C)c(=O)c3ccccc23)cc1OCC(C)C
InChIInChI=1S/C22H24N4O4/c1-14(2)13-30-19-11-15(9-10-18(19)29-4)12-23-24-21(27)20-16-7-5-6-8-17(16)22(28)26(3)25-20/h5-12,14H,13H2,1-4H3,(H,24,27)/b23-12+
InChIKeySOKMWYAGBBNXGN-FSJBWODESA-N
MW408.46 g/mol
LogP2.74
Rot. Bonds7

About N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 42996860) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID42996860
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(C)c(=O)c3ccccc23)cc1OCC(C)C
InChIInChI=1S/C22H24N4O4/c1-14(2)13-30-19-11-15(9-10-18(19)29-4)12-23-24-21(27)20-16-7-5-6-8-17(16)22(28)26(3)25-20/h5-12,14H,13H2,1-4H3,(H,24,27)/b23-12+
InChIKeySOKMWYAGBBNXGN-FSJBWODESA-N
XLogP2.74
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8980009
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464971
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135811255
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 55352746
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582430
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 42993119
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463146
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (CID 42996860) is N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is COc1ccc(/C=N/NC(=O)c2nn(C)c(=O)c3ccccc23)cc1OCC(C)C.
What is the InChIKey of N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is SOKMWYAGBBNXGN-FSJBWODESA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14(2)13-30-19-11-15(9-10-18(19)29-4)12-23-24-21(27)20-16-7-5-6-8-17(16)22(28)26(3)25-20/h5-12,14H,13H2,1-4H3,(H,24,27)/b23-12+.
What are the key properties of N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 42996860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).