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

C21H23N5O2 — CID 173120883

IUPAC2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
SMILESCC(=O)c1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)c(N)c1
InChIInChI=1S/C21H23N5O2/c1-12(27)13-8-9-17(16(22)10-13)25-26-19(20(23)28)18-15-7-5-4-6-14(15)11-21(2,3)24-18/h4-10,25H,11,22H2,1-3H3,(H2,23,28)
InChIKeyXIQRJOLVEDASAV-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.55
Rot. Bonds5

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

2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide (PubChem CID 173120883) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide.

Molecular Properties

Compound Name2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
PubChem CID173120883
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
SMILESCC(=O)c1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)c(N)c1
InChIInChI=1S/C21H23N5O2/c1-12(27)13-8-9-17(16(22)10-13)25-26-19(20(23)28)18-15-7-5-4-6-14(15)11-21(2,3)24-18/h4-10,25H,11,22H2,1-3H3,(H2,23,28)
InChIKeyXIQRJOLVEDASAV-UHFFFAOYSA-N
XLogP2.55
TPSA122.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?
The IUPAC name of 2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide (CID 173120883) is 2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide.
What is the SMILES notation for 2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?
The canonical SMILES for 2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide is CC(=O)c1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)c(N)c1.
What is the InChIKey of 2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?
The InChIKey is XIQRJOLVEDASAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12(27)13-8-9-17(16(22)10-13)25-26-19(20(23)28)18-15-7-5-4-6-14(15)11-21(2,3)24-18/h4-10,25H,11,22H2,1-3H3,(H2,23,28).
What are the key properties of 2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?
2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide has a molecular weight of 377.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-2-aminophenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide is sourced from PubChem (CID 173120883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).