3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide

C17H22N4O2 — CID 9462939

IUPAC3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCC/C(=N/NC(=O)c1nn(CC)c(=O)c2ccccc12)C(C)C
InChIInChI=1S/C17H22N4O2/c1-5-14(11(3)4)18-19-16(22)15-12-9-7-8-10-13(12)17(23)21(6-2)20-15/h7-11H,5-6H2,1-4H3,(H,19,22)/b18-14-
InChIKeyXLMYKRYHLXJHEK-JXAWBTAJSA-N
MW314.39 g/mol
LogP2.57
Rot. Bonds5

About 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide

3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 9462939) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID9462939
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCC/C(=N/NC(=O)c1nn(CC)c(=O)c2ccccc12)C(C)C
InChIInChI=1S/C17H22N4O2/c1-5-14(11(3)4)18-19-16(22)15-12-9-7-8-10-13(12)17(23)21(6-2)20-15/h7-11H,5-6H2,1-4H3,(H,19,22)/b18-14-
InChIKeyXLMYKRYHLXJHEK-JXAWBTAJSA-N
XLogP2.57
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.57
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-(1,3-diphenylpropan-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 18271120
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9150107
N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462905
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135749640
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
N-[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479708

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide (CID 9462939) is 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide is CC/C(=N/NC(=O)c1nn(CC)c(=O)c2ccccc12)C(C)C.
What is the InChIKey of 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is XLMYKRYHLXJHEK-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-5-14(11(3)4)18-19-16(22)15-12-9-7-8-10-13(12)17(23)21(6-2)20-15/h7-11H,5-6H2,1-4H3,(H,19,22)/b18-14-.
What are the key properties of 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide?
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9462939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).