(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide

C22H24BrN3O2 — CID 88569314

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide (PubChem CID 88569314) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
• PubChem CID: 88569314
• Molecular Formula: C22H24BrN3O2
• Molecular Weight: 442.36 g/mol
• Exact Mass: 441.11
• IUPAC Name: (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
• SMILES: CCCOc1ccc(C(CCC)NC(=O)/C(C#N)=C/c2cccc(Br)n2)cc1
• InChI: InChI=1S/C22H24BrN3O2/c1-3-6-20(16-9-11-19(12-10-16)28-13-4-2)26-22(27)17(15-24)14-18-7-5-8-21(23)25-18/h5,7-12,14,20H,3-4,6,13H2,1-2H3,(H,26,27)/b17-14+
• InChIKey: YRFPNHWAMZHCGX-SAPNQHFASA-N
• XLogP: 5.20
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.36
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide (CID 88569314) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide is CCCOc1ccc(C(CCC)NC(=O)/C(C#N)=C/c2cccc(Br)n2)cc1.

What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide?

The InChIKey is YRFPNHWAMZHCGX-SAPNQHFASA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-3-6-20(16-9-11-19(12-10-16)28-13-4-2)26-22(27)17(15-24)14-18-7-5-8-21(23)25-18/h5,7-12,14,20H,3-4,6,13H2,1-2H3,(H,26,27)/b17-14+.

What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide?

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide has a molecular weight of 442.36 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide is sourced from PubChem (CID 88569314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).