4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide

C25H36N2O2S — CID 2356722

IUPAC4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)NN=Cc2cccs2)c(C(C)(C)CC)c1
InChIInChI=1S/C25H36N2O2S/c1-7-24(3,4)19-13-14-22(21(17-19)25(5,6)8-2)29-15-9-12-23(28)27-26-18-20-11-10-16-30-20/h10-11,13-14,16-18H,7-9,12,15H2,1-6H3,(H,27,28)
InChIKeyLIESKPIRJGAQML-UHFFFAOYSA-N
MW428.64 g/mol
LogP6.43
Rot. Bonds11

About 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide (PubChem CID 2356722) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide.

Molecular Properties

Compound Name4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide
PubChem CID2356722
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC Name4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)NN=Cc2cccs2)c(C(C)(C)CC)c1
InChIInChI=1S/C25H36N2O2S/c1-7-24(3,4)19-13-14-22(21(17-19)25(5,6)8-2)29-15-9-12-23(28)27-26-18-20-11-10-16-30-20/h10-11,13-14,16-18H,7-9,12,15H2,1-6H3,(H,27,28)
InChIKeyLIESKPIRJGAQML-UHFFFAOYSA-N
XLogP6.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide?
The IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide (CID 2356722) is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide.
What is the SMILES notation for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide?
The canonical SMILES for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide is CCC(C)(C)c1ccc(OCCCC(=O)NN=Cc2cccs2)c(C(C)(C)CC)c1.
What is the InChIKey of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide?
The InChIKey is LIESKPIRJGAQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-7-24(3,4)19-13-14-22(21(17-19)25(5,6)8-2)29-15-9-12-23(28)27-26-18-20-11-10-16-30-20/h10-11,13-14,16-18H,7-9,12,15H2,1-6H3,(H,27,28).
What are the key properties of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide?
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide has a molecular weight of 428.64 g/mol, XLogP of 6.43, 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-(thiophen-2-ylmethylideneamino)butanamide is sourced from PubChem (CID 2356722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).