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

C21H22N4O4 — CID 9177108

IUPACN-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCC(C)C
InChIInChI=1S/C21H22N4O4/c1-13(2)12-29-17-9-8-14(10-18(17)28-3)11-22-24-21(27)19-15-6-4-5-7-16(15)20(26)25-23-19/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,26)/b22-11-
InChIKeyNFFLVRNHFVJINT-JJFYIABZSA-N
MW394.43 g/mol
LogP2.73
Rot. Bonds7

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

N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9177108) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9177108
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCC(C)C
InChIInChI=1S/C21H22N4O4/c1-13(2)12-29-17-9-8-14(10-18(17)28-3)11-22-24-21(27)19-15-6-4-5-7-16(15)20(26)25-23-19/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,26)/b22-11-
InChIKeyNFFLVRNHFVJINT-JJFYIABZSA-N
XLogP2.73
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.73
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)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42996860
N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176981
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176963
tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 166202614
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52608395
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9177108) is N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is COc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCC(C)C.
What is the InChIKey of N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is NFFLVRNHFVJINT-JJFYIABZSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13(2)12-29-17-9-8-14(10-18(17)28-3)11-22-24-21(27)19-15-6-4-5-7-16(15)20(26)25-23-19/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,26)/b22-11-.
What are the key properties of N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9177108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).