N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide

C21H21N3O5 — CID 9322183

IUPACN'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)Cc3ccccc3C2=O)c1
InChIInChI=1S/C21H21N3O5/c1-13-7-14(2)9-16(8-13)29-12-19(26)23-22-18(25)11-24-20(27)10-15-5-3-4-6-17(15)21(24)28/h3-9H,10-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyUMUVWOHMXNUGAF-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.05
Rot. Bonds5

About N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide

N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide (PubChem CID 9322183) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
PubChem CID9322183
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)Cc3ccccc3C2=O)c1
InChIInChI=1S/C21H21N3O5/c1-13-7-14(2)9-16(8-13)29-12-19(26)23-22-18(25)11-24-20(27)10-15-5-3-4-6-17(15)21(24)28/h3-9H,10-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyUMUVWOHMXNUGAF-UHFFFAOYSA-N
XLogP1.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9321445
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9425239
5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 9278553
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19171375
(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
CID 9425397
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetohydrazide
CID 9321929
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 9327673
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
CID 9039113
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9479440
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide?
The IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide (CID 9322183) is N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide is Cc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)Cc3ccccc3C2=O)c1.
What is the InChIKey of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide?
The InChIKey is UMUVWOHMXNUGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-7-14(2)9-16(8-13)29-12-19(26)23-22-18(25)11-24-20(27)10-15-5-3-4-6-17(15)21(24)28/h3-9H,10-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide?
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide has a molecular weight of 395.42 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide is sourced from PubChem (CID 9322183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).