N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide

C19H23NO3S — CID 2950275

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2ccccc2)cc1OC
InChIInChI=1S/C19H23NO3S/c1-14(24-16-7-5-4-6-8-16)19(21)20-12-11-15-9-10-17(22-2)18(13-15)23-3/h4-10,13-14H,11-12H2,1-3H3,(H,20,21)
InChIKeyLCPKQTRHJZKYPS-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.54
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide (PubChem CID 2950275) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide
PubChem CID2950275
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2ccccc2)cc1OC
InChIInChI=1S/C19H23NO3S/c1-14(24-16-7-5-4-6-8-16)19(21)20-12-11-15-9-10-17(22-2)18(13-15)23-3/h4-10,13-14H,11-12H2,1-3H3,(H,20,21)
InChIKeyLCPKQTRHJZKYPS-UHFFFAOYSA-N
XLogP3.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide (CID 2950275) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide is COc1ccc(CCNC(=O)C(C)Sc2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide?
The InChIKey is LCPKQTRHJZKYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-14(24-16-7-5-4-6-8-16)19(21)20-12-11-15-9-10-17(22-2)18(13-15)23-3/h4-10,13-14H,11-12H2,1-3H3,(H,20,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide has a molecular weight of 345.46 g/mol, XLogP of 3.54, 8 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]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 2950275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).