ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate

C31H31N3O4 — CID 18625947

About ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate

ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate (PubChem CID 18625947) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 18625947
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)Nc1ccccc1
• InChI: InChI=1S/C31H31N3O4/c1-2-37-31(36)29(34-26-8-4-3-5-9-26)22-23-11-17-27(18-12-23)38-21-20-33-30(35)25-15-13-24(14-16-25)28-10-6-7-19-32-28/h3-19,29,34H,2,20-22H2,1H3,(H,33,35)
• InChIKey: TWRIEHNADNVESJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate (CID 18625947) is ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)Nc1ccccc1.

What is the InChIKey of ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is TWRIEHNADNVESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-2-37-31(36)29(34-26-8-4-3-5-9-26)22-23-11-17-27(18-12-23)38-21-20-33-30(35)25-15-13-24(14-16-25)28-10-6-7-19-32-28/h3-19,29,34H,2,20-22H2,1H3,(H,33,35).

What are the key properties of ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 509.61 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 18625947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).