N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide

C20H24FNO3S — CID 5053729

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCSCc2ccccc2F)cc1OC
InChIInChI=1S/C20H24FNO3S/c1-24-18-8-7-15(13-19(18)25-2)9-11-22-20(23)10-12-26-14-16-5-3-4-6-17(16)21/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)
InChIKeyDUJJCANASADRJI-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.83
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide (PubChem CID 5053729) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
PubChem CID5053729
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCSCc2ccccc2F)cc1OC
InChIInChI=1S/C20H24FNO3S/c1-24-18-8-7-15(13-19(18)25-2)9-11-22-20(23)10-12-26-14-16-5-3-4-6-17(16)21/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)
InChIKeyDUJJCANASADRJI-UHFFFAOYSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.83
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

Rubemamine
CID 1042026
N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
N-(2-(3,4-Dimethoxyphenyl)ethyl)-2-(4-methoxyphenyl)acetamide
CID 4321627
3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-2-propenamide
CID 1042025
N-(3,4-dimethoxyphenethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 67318
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 894935
n-[2-(3,4-Dimethoxyphenyl)ethyl]propanamide
CID 234679
N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 234680
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 707185
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 795486
N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide
CID 871142
2-(3,4-Dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 2998642

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide (CID 5053729) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide is COc1ccc(CCNC(=O)CCSCc2ccccc2F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The InChIKey is DUJJCANASADRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-24-18-8-7-15(13-19(18)25-2)9-11-22-20(23)10-12-26-14-16-5-3-4-6-17(16)21/h3-8,13H,9-12,14H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide has a molecular weight of 377.48 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 5053729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).