N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide

C18H21NO3S — CID 78852706

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C18H21NO3S/c1-12(14-7-10-16(21-2)17(11-14)22-3)19-18(20)13-5-8-15(23-4)9-6-13/h5-12H,1-4H3,(H,19,20)
InChIKeyYSDYGGYHMSOEGE-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.92
Rot. Bonds6

About N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide (PubChem CID 78852706) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
PubChem CID78852706
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C18H21NO3S/c1-12(14-7-10-16(21-2)17(11-14)22-3)19-18(20)13-5-8-15(23-4)9-6-13/h5-12H,1-4H3,(H,19,20)
InChIKeyYSDYGGYHMSOEGE-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
4-methoxy-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 28558127
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide
CID 28580089
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328593
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46448222
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide (CID 78852706) is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide is COc1ccc(C(C)NC(=O)c2ccc(SC)cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide?
The InChIKey is YSDYGGYHMSOEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12(14-7-10-16(21-2)17(11-14)22-3)19-18(20)13-5-8-15(23-4)9-6-13/h5-12H,1-4H3,(H,19,20).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide has a molecular weight of 331.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 78852706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).