3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide

C21H22N4O4 — CID 2499805

IUPAC3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)c2nn(CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H22N4O4/c1-3-14-9-11-15(12-10-14)29-13-18(26)22-23-20(27)19-16-7-5-6-8-17(16)21(28)25(4-2)24-19/h5-12H,3-4,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyZFDNIXGYOKHGGK-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.82
Rot. Bonds6

About 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide

3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide (PubChem CID 2499805) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide
PubChem CID2499805
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)c2nn(CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H22N4O4/c1-3-14-9-11-15(12-10-14)29-13-18(26)22-23-20(27)19-16-7-5-6-8-17(16)21(28)25(4-2)24-19/h5-12H,3-4,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyZFDNIXGYOKHGGK-UHFFFAOYSA-N
XLogP1.82
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide (CID 2499805) is 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide is CCc1ccc(OCC(=O)NNC(=O)c2nn(CC)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide?
The InChIKey is ZFDNIXGYOKHGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-14-9-11-15(12-10-14)29-13-18(26)22-23-20(27)19-16-7-5-6-8-17(16)21(28)25(4-2)24-19/h5-12H,3-4,13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide?
3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide has a molecular weight of 394.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-[2-(4-ethylphenoxy)acetyl]-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 2499805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).