N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide

C34H33FN2O6 — CID 3517405

About N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3517405) has the molecular formula C34H33FN2O6 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3517405
• Molecular Formula: C34H33FN2O6
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(CCNC(=O)C(=Cc2ccc(OCCOc3ccccc3F)cc2)NC(=O)c2ccccc2)cc1OC
• InChI: InChI=1S/C34H33FN2O6/c1-40-31-17-14-25(23-32(31)41-2)18-19-36-34(39)29(37-33(38)26-8-4-3-5-9-26)22-24-12-15-27(16-13-24)42-20-21-43-30-11-7-6-10-28(30)35/h3-17,22-23H,18-21H2,1-2H3,(H,36,39)(H,37,38)
• InChIKey: KJZDBLXJXPNYSX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3517405) is N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(CCNC(=O)C(=Cc2ccc(OCCOc3ccccc3F)cc2)NC(=O)c2ccccc2)cc1OC.

What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KJZDBLXJXPNYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O6/c1-40-31-17-14-25(23-32(31)41-2)18-19-36-34(39)29(37-33(38)26-8-4-3-5-9-26)22-24-12-15-27(16-13-24)42-20-21-43-30-11-7-6-10-28(30)35/h3-17,22-23H,18-21H2,1-2H3,(H,36,39)(H,37,38).

What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 584.64 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3517405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).