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

C21H22N4O4 — CID 8838624

IUPACN'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)COc2cccc(C)c2C)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4/c1-4-25-21(28)16-10-6-5-9-15(16)19(24-25)20(27)23-22-18(26)12-29-17-11-7-8-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyUXWFPMWQIZXYSR-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.87
Rot. Bonds5

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

N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 8838624) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID8838624
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)COc2cccc(C)c2C)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4/c1-4-25-21(28)16-10-6-5-9-15(16)19(24-25)20(27)23-22-18(26)12-29-17-11-7-8-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyUXWFPMWQIZXYSR-UHFFFAOYSA-N
XLogP1.87
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.87
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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Related Compounds

N'-[2-(2,4-dichlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806038
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806034
3-ethyl-N'-(2-naphthalen-2-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 7979968
1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 7923440
3-benzyl-N'-(2-naphthalen-1-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 24636832
3-ethyl-N'-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-4-oxophthalazine-1-carbohydrazide
CID 24634863
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7676808
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
3-ethyl-N'-[2-(3-methoxyanilino)acetyl]-4-oxophthalazine-1-carbohydrazide
CID 17451693
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979951

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 8838624) is N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)COc2cccc(C)c2C)c2ccccc2c1=O.
What is the InChIKey of N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is UXWFPMWQIZXYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-25-21(28)16-10-6-5-9-15(16)19(24-25)20(27)23-22-18(26)12-29-17-11-7-8-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 394.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 8838624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).