N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide

C23H26N4O4 — CID 9470547

IUPACN'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H26N4O4/c1-14(2)12-27-23(30)19-8-6-5-7-18(19)21(26-27)22(29)25-24-20(28)13-31-17-10-15(3)9-16(4)11-17/h5-11,14H,12-13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyYUUNBSHTFYHJQV-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.51
Rot. Bonds6

About N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide

N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 9470547) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
PubChem CID9470547
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H26N4O4/c1-14(2)12-27-23(30)19-8-6-5-7-18(19)21(26-27)22(29)25-24-20(28)13-31-17-10-15(3)9-16(4)11-17/h5-11,14H,12-13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyYUUNBSHTFYHJQV-UHFFFAOYSA-N
XLogP2.51
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.51
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-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
3-ethyl-N'-(2-naphthalen-2-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 7979968
3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide
CID 2094928
N'-(5-chloro-2-hydroxybenzoyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 55468035
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
N'-(1-methylindole-3-carbonyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 55408908
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 8939443
N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838624
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9262899

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide (CID 9470547) is N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide is Cc1cc(C)cc(OCC(=O)NNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1.
What is the InChIKey of N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide?
The InChIKey is YUUNBSHTFYHJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14(2)12-27-23(30)19-8-6-5-7-18(19)21(26-27)22(29)25-24-20(28)13-31-17-10-15(3)9-16(4)11-17/h5-11,14H,12-13H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide?
N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 422.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 9470547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).