N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C22H28N2O4S — CID 24687819

IUPACN-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccc(C)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-8-10-19(11-9-17)27-14-13-23-22(26)20(12-15-29-2)24-21(25)16-28-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyRFIIYLPJQROLAK-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.81
Rot. Bonds12

About N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 24687819) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID24687819
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccc(C)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-8-10-19(11-9-17)27-14-13-23-22(26)20(12-15-29-2)24-21(25)16-28-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyRFIIYLPJQROLAK-UHFFFAOYSA-N
XLogP2.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 24687819) is N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccc(C)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is RFIIYLPJQROLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-8-10-19(11-9-17)27-14-13-23-22(26)20(12-15-29-2)24-21(25)16-28-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 416.54 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 24687819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).