N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C20H20N4O4 — CID 9176963

IUPACN-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)c1OC(C)C
InChIInChI=1S/C20H20N4O4/c1-12(2)28-18-13(7-6-10-16(18)27-3)11-21-23-20(26)17-14-8-4-5-9-15(14)19(25)24-22-17/h4-12H,1-3H3,(H,23,26)(H,24,25)/b21-11-
InChIKeyROYOXNWWTNHCCK-NHDPSOOVSA-N
MW380.40 g/mol
LogP2.48
Rot. Bonds6

About N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9176963) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9176963
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)c1OC(C)C
InChIInChI=1S/C20H20N4O4/c1-12(2)28-18-13(7-6-10-16(18)27-3)11-21-23-20(26)17-14-8-4-5-9-15(14)19(25)24-22-17/h4-12H,1-3H3,(H,23,26)(H,24,25)/b21-11-
InChIKeyROYOXNWWTNHCCK-NHDPSOOVSA-N
XLogP2.48
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
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

N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 9015602
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785100
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 42993119
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
N-[(2,3-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 696852
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 126017775

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9176963) is N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is COc1cccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)c1OC(C)C.
What is the InChIKey of N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is ROYOXNWWTNHCCK-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12(2)28-18-13(7-6-10-16(18)27-3)11-21-23-20(26)17-14-8-4-5-9-15(14)19(25)24-22-17/h4-12H,1-3H3,(H,23,26)(H,24,25)/b21-11-.
What are the key properties of N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9176963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).