3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide

C21H27NO2S — CID 42883601

IUPAC3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide
SMILESCc1ccc(C)c(OCCSCCC(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C21H27NO2S/c1-16-9-10-17(2)20(15-16)24-12-14-25-13-11-21(23)22-18(3)19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,23)
InChIKeySPINZNXLIOEPQJ-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.68
Rot. Bonds9

About 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide

3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide (PubChem CID 42883601) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide
PubChem CID42883601
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide
SMILESCc1ccc(C)c(OCCSCCC(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C21H27NO2S/c1-16-9-10-17(2)20(15-16)24-12-14-25-13-11-21(23)22-18(3)19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,23)
InChIKeySPINZNXLIOEPQJ-UHFFFAOYSA-N
XLogP4.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.68
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

3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
3-(2,5-dimethylphenoxy)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 18160079
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
2-(2,5-dimethylphenyl)-N-(1-phenylethyl)acetamide
CID 43905087
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 921036
(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964545
5-(2,5-dimethylphenoxy)-N-[1-(4-morpholin-4-ylphenyl)ethyl]pentanamide
CID 48664800
3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651265
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
N-cyclopentyl-2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]acetamide
CID 78786673
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-phenylethyl]butanamide
CID 28564545

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide (CID 42883601) is 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide is Cc1ccc(C)c(OCCSCCC(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide?
The InChIKey is SPINZNXLIOEPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-16-9-10-17(2)20(15-16)24-12-14-25-13-11-21(23)22-18(3)19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide?
3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide has a molecular weight of 357.52 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 42883601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).