N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide

C20H28N2O3 — CID 708645

IUPACN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC2=CC(=O)CC(C)(C)C2)c1
InChIInChI=1S/C20H28N2O3/c1-13(2)17-7-6-14(3)8-18(17)25-12-19(24)22-21-15-9-16(23)11-20(4,5)10-15/h6-9,13,21H,10-12H2,1-5H3,(H,22,24)
InChIKeyOUJMYCWUCYSPJE-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.39
Rot. Bonds6

About N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide

N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide (PubChem CID 708645) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
PubChem CID708645
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC2=CC(=O)CC(C)(C)C2)c1
InChIInChI=1S/C20H28N2O3/c1-13(2)17-7-6-14(3)8-18(17)25-12-19(24)22-21-15-9-16(23)11-20(4,5)10-15/h6-9,13,21H,10-12H2,1-5H3,(H,22,24)
InChIKeyOUJMYCWUCYSPJE-UHFFFAOYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide?
The IUPAC name of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide (CID 708645) is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide.
What is the SMILES notation for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide?
The canonical SMILES for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide is Cc1ccc(C(C)C)c(OCC(=O)NNC2=CC(=O)CC(C)(C)C2)c1.
What is the InChIKey of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide?
The InChIKey is OUJMYCWUCYSPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(2)17-7-6-14(3)8-18(17)25-12-19(24)22-21-15-9-16(23)11-20(4,5)10-15/h6-9,13,21H,10-12H2,1-5H3,(H,22,24).
What are the key properties of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide?
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide has a molecular weight of 344.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide is sourced from PubChem (CID 708645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).