3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide

C21H27NO3S — CID 38006736

IUPAC3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
SMILESCCOc1ccc(CCC(=O)NCCSc2ccccc2)cc1OCC
InChIInChI=1S/C21H27NO3S/c1-3-24-19-12-10-17(16-20(19)25-4-2)11-13-21(23)22-14-15-26-18-8-6-5-7-9-18/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,22,23)
InChIKeyUNYVXPWNJAMWEU-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.33
Rot. Bonds11

About 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide

3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide (PubChem CID 38006736) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
PubChem CID38006736
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
SMILESCCOc1ccc(CCC(=O)NCCSc2ccccc2)cc1OCC
InChIInChI=1S/C21H27NO3S/c1-3-24-19-12-10-17(16-20(19)25-4-2)11-13-21(23)22-14-15-26-18-8-6-5-7-9-18/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,22,23)
InChIKeyUNYVXPWNJAMWEU-UHFFFAOYSA-N
XLogP4.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 51275993
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
N-[3-(2-chlorophenyl)propyl]-3-(3,4-diethoxyphenyl)propanamide
CID 43908360
3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 61117437
3-(3,4-diethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 92680043
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
3-(4-ethoxy-3-methoxyphenyl)-N-ethylpropanamide
CID 58655084
3-(3-ethoxy-4-methoxyphenyl)-N-ethylpropanamide
CID 58655197
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide?
The IUPAC name of 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide (CID 38006736) is 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide is CCOc1ccc(CCC(=O)NCCSc2ccccc2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide?
The InChIKey is UNYVXPWNJAMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-3-24-19-12-10-17(16-20(19)25-4-2)11-13-21(23)22-14-15-26-18-8-6-5-7-9-18/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,22,23).
What are the key properties of 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide?
3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide has a molecular weight of 373.52 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide is sourced from PubChem (CID 38006736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).