N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

C20H20N4O2 — CID 9463029

IUPACN-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\c2ccc(C)cc2C)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O2/c1-4-24-20(26)17-8-6-5-7-16(17)18(23-24)19(25)22-21-12-15-10-9-13(2)11-14(15)3/h5-12H,4H2,1-3H3,(H,22,25)/b21-12-
InChIKeyIRORXPHWSLHOAG-MTJSOVHGSA-N
MW348.41 g/mol
LogP2.80
Rot. Bonds4

About N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 9463029) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID9463029
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\c2ccc(C)cc2C)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O2/c1-4-24-20(26)17-8-6-5-7-16(17)18(23-24)19(25)22-21-12-15-10-9-13(2)11-14(15)3/h5-12H,4H2,1-3H3,(H,22,25)/b21-12-
InChIKeyIRORXPHWSLHOAG-MTJSOVHGSA-N
XLogP2.80
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218632
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55352766
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4848661
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218660
N-[(Z)-[4-(dipropylamino)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9259188
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
3-ethyl-4-oxo-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]phthalazine-1-carboxamide
CID 9462786
4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 9462740

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 9463029) is N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C\c2ccc(C)cc2C)c2ccccc2c1=O.
What is the InChIKey of N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is IRORXPHWSLHOAG-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-24-20(26)17-8-6-5-7-16(17)18(23-24)19(25)22-21-12-15-10-9-13(2)11-14(15)3/h5-12H,4H2,1-3H3,(H,22,25)/b21-12-.
What are the key properties of N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9463029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).