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

C30H44N2O3 — CID 22963252

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

6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine (PubChem CID 22963252) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine.

Molecular Properties

• Compound Name: 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine
• PubChem CID: 22963252
• Molecular Formula: C30H44N2O3
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.34
• IUPAC Name: 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCCN(CC)C/C(Cc2ccccc2)=N/OC)c(C)c1
• InChI: InChI=1S/C30H44N2O3/c1-6-8-19-34-29-21-25(3)30(26(4)22-29)35-20-15-10-9-14-18-32(7-2)24-28(31-33-5)23-27-16-12-11-13-17-27/h6,8,11-13,16-17,21-22H,7,9-10,14-15,18-20,23-24H2,1-5H3/b8-6+,31-28+
• InChIKey: SLUJQEOEKBLIPE-QONXJUGESA-N
• XLogP: 6.76
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	6.76
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 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine?

The IUPAC name of 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine (CID 22963252) is 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine.

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

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

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

The InChIKey is SLUJQEOEKBLIPE-QONXJUGESA-N. The full InChI is InChI=1S/C30H44N2O3/c1-6-8-19-34-29-21-25(3)30(26(4)22-29)35-20-15-10-9-14-18-32(7-2)24-28(31-33-5)23-27-16-12-11-13-17-27/h6,8,11-13,16-17,21-22H,7,9-10,14-15,18-20,23-24H2,1-5H3/b8-6+,31-28+.

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

6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine has a molecular weight of 480.69 g/mol, XLogP of 6.76, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine is sourced from PubChem (CID 22963252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).