5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine

C23H38N2O3 — CID 22963231

About 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine

5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine (PubChem CID 22963231) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine.

Molecular Properties

• Compound Name: 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine
• PubChem CID: 22963231
• Molecular Formula: C23H38N2O3
• Molecular Weight: 390.57 g/mol
• Exact Mass: 390.29
• IUPAC Name: 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCN(CC)C/C(C)=N/OC)c(C)c1
• InChI: InChI=1S/C23H38N2O3/c1-7-9-14-27-22-16-19(3)23(20(4)17-22)28-15-12-10-11-13-25(8-2)18-21(5)24-26-6/h7,9,16-17H,8,10-15,18H2,1-6H3/b9-7+,24-21+
• InChIKey: SQRJKTVULVZNQQ-WAUCBPOYSA-N
• XLogP: 5.15
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.57
LogP ≤ 5	5.15
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 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine?

The IUPAC name of 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine (CID 22963231) is 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine.

What is the SMILES notation for 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine?

The canonical SMILES for 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine is C/C=C/COc1cc(C)c(OCCCCCN(CC)C/C(C)=N/OC)c(C)c1.

What is the InChIKey of 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine?

The InChIKey is SQRJKTVULVZNQQ-WAUCBPOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-7-9-14-27-22-16-19(3)23(20(4)17-22)28-15-12-10-11-13-25(8-2)18-21(5)24-26-6/h7,9,16-17H,8,10-15,18H2,1-6H3/b9-7+,24-21+.

What are the key properties of 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine?

5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine has a molecular weight of 390.57 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine is sourced from PubChem (CID 22963231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).