2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide

C20H21N3O3 — CID 28864098

About 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide

2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide (PubChem CID 28864098) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
• PubChem CID: 28864098
• Molecular Formula: C20H21N3O3
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.16
• IUPAC Name: 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
• SMILES: Cc1cccc(/C=C2/Oc3ccc(N)cc3N(CC(=O)N(C)C)C2=O)c1
• InChI: InChI=1S/C20H21N3O3/c1-13-5-4-6-14(9-13)10-18-20(25)23(12-19(24)22(2)3)16-11-15(21)7-8-17(16)26-18/h4-11H,12,21H2,1-3H3/b18-10+
• InChIKey: BLXSCBUTGOAWKE-VCHYOVAHSA-N
• XLogP: 2.43
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide (CID 28864098) is 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide is Cc1cccc(/C=C2/Oc3ccc(N)cc3N(CC(=O)N(C)C)C2=O)c1.

What is the InChIKey of 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?

The InChIKey is BLXSCBUTGOAWKE-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-5-4-6-14(9-13)10-18-20(25)23(12-19(24)22(2)3)16-11-15(21)7-8-17(16)26-18/h4-11H,12,21H2,1-3H3/b18-10+.

What are the key properties of 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide?

2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide has a molecular weight of 351.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 28864098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).