4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide

C26H38N2O3 — CID 6908227

About 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide (PubChem CID 6908227) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide.

Molecular Properties

• Compound Name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide
• PubChem CID: 6908227
• Molecular Formula: C26H38N2O3
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.29
• IUPAC Name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)N/N=C/c2ccc(C)o2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C26H38N2O3/c1-8-25(4,5)20-13-15-23(22(17-20)26(6,7)9-2)30-16-10-11-24(29)28-27-18-21-14-12-19(3)31-21/h12-15,17-18H,8-11,16H2,1-7H3,(H,28,29)/b27-18+
• InChIKey: LEYXQOKLFKJPEA-OVVQPSECSA-N
• XLogP: 6.27
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide?

The IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide (CID 6908227) is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide.

What is the SMILES notation for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide?

The canonical SMILES for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide is CCC(C)(C)c1ccc(OCCCC(=O)N/N=C/c2ccc(C)o2)c(C(C)(C)CC)c1.

What is the InChIKey of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide?

The InChIKey is LEYXQOKLFKJPEA-OVVQPSECSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-8-25(4,5)20-13-15-23(22(17-20)26(6,7)9-2)30-16-10-11-24(29)28-27-18-21-14-12-19(3)31-21/h12-15,17-18H,8-11,16H2,1-7H3,(H,28,29)/b27-18+.

What are the key properties of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide?

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide has a molecular weight of 426.60 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide is sourced from PubChem (CID 6908227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).