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

C28H40N2O3 — CID 22963243

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

6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine (PubChem CID 22963243) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine.

Molecular Properties

• Compound Name: 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine
• PubChem CID: 22963243
• Molecular Formula: C28H40N2O3
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.30
• IUPAC Name: 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCCNC/C(Cc2ccccc2)=N/OC)c(C)c1
• InChI: InChI=1S/C28H40N2O3/c1-5-6-17-32-27-19-23(2)28(24(3)20-27)33-18-13-8-7-12-16-29-22-26(30-31-4)21-25-14-10-9-11-15-25/h5-6,9-11,14-15,19-20,29H,7-8,12-13,16-18,21-22H2,1-4H3/b6-5+,30-26+
• InChIKey: MXTYLDFBDYSBHN-NLJKXMAYSA-N
• XLogP: 6.03
• TPSA: 52.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine?

The IUPAC name of 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine (CID 22963243) is 6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-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-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine?

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

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

The InChIKey is MXTYLDFBDYSBHN-NLJKXMAYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-5-6-17-32-27-19-23(2)28(24(3)20-27)33-18-13-8-7-12-16-29-22-26(30-31-4)21-25-14-10-9-11-15-25/h5-6,9-11,14-15,19-20,29H,7-8,12-13,16-18,21-22H2,1-4H3/b6-5+,30-26+.

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

6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine has a molecular weight of 452.64 g/mol, XLogP of 6.03, 16 rotatable bonds, 1 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-[(2E)-2-methoxyimino-3-phenylpropyl]hexan-1-amine is sourced from PubChem (CID 22963243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).