Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

C₁₉H₁₈N₂O₄ — CID 21490780

About Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 21490780) has the molecular formula C₁₉H₁₈N₂O₄ and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
• PubChem CID: 21490780
• Molecular Formula: C₁₉H₁₈N₂O₄
• Molecular Weight: 338.36 g/mol
• Exact Mass: 338.13
• IUPAC Name: ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
• SMILES: CCOC(=O)C1C(=O)N(Cc2ccc(N)cc2)C(=O)c2ccccc21
• InChI: InChI=1S/C19H18N2O4/c1-2-25-19(24)16-14-5-3-4-6-15(14)17(22)21(18(16)23)11-12-7-9-13(20)10-8-12/h3-10,16H,2,11,20H2,1H3
• InChIKey: YBMQZDIAJSJSSQ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.36
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The IUPAC name of Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 21490780) is ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

What is the SMILES notation for Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The canonical SMILES for Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)N(Cc2ccc(N)cc2)C(=O)c2ccccc21.

What is the InChIKey of Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The InChIKey is YBMQZDIAJSJSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-25-19(24)16-14-5-3-4-6-15(14)17(22)21(18(16)23)11-12-7-9-13(20)10-8-12/h3-10,16H,2,11,20H2,1H3.

What are the key properties of Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?

Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 21490780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21490780 — identifiers, structure, computed properties (public domain)

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