2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide

C21H22N4O2 — CID 3429861

IUPAC2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
SMILESCC(=O)c1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,24H,12H2,1-3H3,(H2,22,27)
InChIKeyALJIEVIJBAJISI-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.97
Rot. Bonds5

About 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide

2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide (PubChem CID 3429861) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide.

Molecular Properties

Compound Name2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
PubChem CID3429861
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
SMILESCC(=O)c1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,24H,12H2,1-3H3,(H2,22,27)
InChIKeyALJIEVIJBAJISI-UHFFFAOYSA-N
XLogP2.97
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?
The IUPAC name of 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide (CID 3429861) is 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide.
What is the SMILES notation for 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?
The canonical SMILES for 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide is CC(=O)c1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1.
What is the InChIKey of 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?
The InChIKey is ALJIEVIJBAJISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,24H,12H2,1-3H3,(H2,22,27).
What are the key properties of 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?
2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide has a molecular weight of 362.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide is sourced from PubChem (CID 3429861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).