4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide

C21H27NO2S — CID 18229409

IUPAC4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
SMILESCSc1cccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H27NO2S/c1-21(2,3)16-10-12-18(13-11-16)24-14-6-9-20(23)22-17-7-5-8-19(15-17)25-4/h5,7-8,10-13,15H,6,9,14H2,1-4H3,(H,22,23)
InChIKeyPPFDOPMCXLWJKZ-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.50
Rot. Bonds7

About 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide

4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide (PubChem CID 18229409) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
PubChem CID18229409
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
SMILESCSc1cccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H27NO2S/c1-21(2,3)16-10-12-18(13-11-16)24-14-6-9-20(23)22-17-7-5-8-19(15-17)25-4/h5,7-8,10-13,15H,6,9,14H2,1-4H3,(H,22,23)
InChIKeyPPFDOPMCXLWJKZ-UHFFFAOYSA-N
XLogP5.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 5032574
N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7467642
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
3-(4-tert-butylphenoxy)-N-(3-chlorophenyl)propanamide
CID 2408222
4-(4-tert-butylphenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 19173834
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
4-tert-butyl-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 27229119
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
2-(4-acetamidophenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 9112666
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide (CID 18229409) is 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide is CSc1cccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide?
The InChIKey is PPFDOPMCXLWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-21(2,3)16-10-12-18(13-11-16)24-14-6-9-20(23)22-17-7-5-8-19(15-17)25-4/h5,7-8,10-13,15H,6,9,14H2,1-4H3,(H,22,23).
What are the key properties of 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide?
4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide has a molecular weight of 357.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 18229409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).