3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine

C26H36N2O3 — CID 22963157

About 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine

3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine (PubChem CID 22963157) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine
• PubChem CID: 22963157
• Molecular Formula: C26H36N2O3
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.27
• IUPAC Name: 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine
• SMILES: C/C=C/COc1cc(C)c(OCCCN(CC)C/C(=N/OC)c2ccccc2)c(C)c1
• InChI: InChI=1S/C26H36N2O3/c1-6-8-16-30-24-18-21(3)26(22(4)19-24)31-17-12-15-28(7-2)20-25(27-29-5)23-13-10-9-11-14-23/h6,8-11,13-14,18-19H,7,12,15-17,20H2,1-5H3/b8-6+,27-25-
• InChIKey: XALAETBIJKZFMO-QJGBAODWSA-N
• XLogP: 5.40
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine?

The IUPAC name of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine (CID 22963157) is 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine.

What is the SMILES notation for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine?

The canonical SMILES for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine is C/C=C/COc1cc(C)c(OCCCN(CC)C/C(=N/OC)c2ccccc2)c(C)c1.

What is the InChIKey of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine?

The InChIKey is XALAETBIJKZFMO-QJGBAODWSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-6-8-16-30-24-18-21(3)26(22(4)19-24)31-17-12-15-28(7-2)20-25(27-29-5)23-13-10-9-11-14-23/h6,8-11,13-14,18-19H,7,12,15-17,20H2,1-5H3/b8-6+,27-25-.

What are the key properties of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine?

3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine has a molecular weight of 424.59 g/mol, XLogP of 5.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine is sourced from PubChem (CID 22963157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).