N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide

C20H19N3O5 — CID 1115990

IUPACN'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H19N3O5/c1-12-7-13(2)9-14(8-12)28-11-18(25)22-21-17(24)10-23-19(26)15-5-3-4-6-16(15)20(23)27/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyGMBSCECUYSPYGH-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.13
Rot. Bonds5

About N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide

N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide (PubChem CID 1115990) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide
PubChem CID1115990
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC NameN'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H19N3O5/c1-12-7-13(2)9-14(8-12)28-11-18(25)22-21-17(24)10-23-19(26)15-5-3-4-6-16(15)20(23)27/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyGMBSCECUYSPYGH-UHFFFAOYSA-N
XLogP1.13
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide?
The IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide (CID 1115990) is N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide is Cc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide?
The InChIKey is GMBSCECUYSPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12-7-13(2)9-14(8-12)28-11-18(25)22-21-17(24)10-23-19(26)15-5-3-4-6-16(15)20(23)27/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide?
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)acetohydrazide has a molecular weight of 381.39 g/mol, XLogP of 1.13, 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-dioxoisoindol-2-yl)acetohydrazide is sourced from PubChem (CID 1115990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).