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

C21H23N5O2 — CID 91239301

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

2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide (PubChem CID 91239301) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
• PubChem CID: 91239301
• Molecular Formula: C21H23N5O2
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.19
• IUPAC Name: 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
• SMILES: CC(=O)c1cccc(/N=N/C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)c1N
• InChI: InChI=1S/C21H23N5O2/c1-12(27)14-9-6-10-16(17(14)22)25-26-19(20(23)28)18-15-8-5-4-7-13(15)11-21(2,3)24-18/h4-10,19H,11,22H2,1-3H3,(H2,23,28)/b26-25+
• InChIKey: GNTZFEYCIYNFQE-OCEACIFDSA-N
• XLogP: 3.23
• TPSA: 123.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?

The IUPAC name of 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide (CID 91239301) is 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide.

What is the SMILES notation for 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?

The canonical SMILES for 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide is CC(=O)c1cccc(/N=N/C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)c1N.

What is the InChIKey of 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?

The InChIKey is GNTZFEYCIYNFQE-OCEACIFDSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12(27)14-9-6-10-16(17(14)22)25-26-19(20(23)28)18-15-8-5-4-7-13(15)11-21(2,3)24-18/h4-10,19H,11,22H2,1-3H3,(H2,23,28)/b26-25+.

What are the key properties of 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide?

2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide has a molecular weight of 377.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide is sourced from PubChem (CID 91239301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).