4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine

C27H38N2O3 — CID 22963179

About 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine

4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine (PubChem CID 22963179) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine
• PubChem CID: 22963179
• Molecular Formula: C27H38N2O3
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.29
• IUPAC Name: 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine
• SMILES: C/C=C/COc1cc(C)c(OCCCCN(C)C/C(Cc2ccccc2)=N/OC)c(C)c1
• InChI: InChI=1S/C27H38N2O3/c1-6-7-16-31-26-18-22(2)27(23(3)19-26)32-17-12-11-15-29(4)21-25(28-30-5)20-24-13-9-8-10-14-24/h6-10,13-14,18-19H,11-12,15-17,20-21H2,1-5H3/b7-6+,28-25+
• InChIKey: NKDVVEVAVZNFAR-FBLAFPGZSA-N
• XLogP: 5.59
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.59
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 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine?

The IUPAC name of 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine (CID 22963179) is 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine.

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

The canonical SMILES for 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine is C/C=C/COc1cc(C)c(OCCCCN(C)C/C(Cc2ccccc2)=N/OC)c(C)c1.

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

The InChIKey is NKDVVEVAVZNFAR-FBLAFPGZSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-6-7-16-31-26-18-22(2)27(23(3)19-26)32-17-12-11-15-29(4)21-25(28-30-5)20-24-13-9-8-10-14-24/h6-10,13-14,18-19H,11-12,15-17,20-21H2,1-5H3/b7-6+,28-25+.

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

4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine has a molecular weight of 438.61 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]-N-methylbutan-1-amine is sourced from PubChem (CID 22963179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).