1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea

C16H27N3O5S — CID 122560234

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea
SMILESCOc1ccc(CCN(C)C(=O)NCCS(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C16H27N3O5S/c1-18(2)25(21,22)11-9-17-16(20)19(3)10-8-13-6-7-14(23-4)15(12-13)24-5/h6-7,12H,8-11H2,1-5H3,(H,17,20)
InChIKeyMOSQMTPTFTZGTR-UHFFFAOYSA-N
MW373.48 g/mol
LogP0.78
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea (PubChem CID 122560234) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea
PubChem CID122560234
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea
SMILESCOc1ccc(CCN(C)C(=O)NCCS(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C16H27N3O5S/c1-18(2)25(21,22)11-9-17-16(20)19(3)10-8-13-6-7-14(23-4)15(12-13)24-5/h6-7,12H,8-11H2,1-5H3,(H,17,20)
InChIKeyMOSQMTPTFTZGTR-UHFFFAOYSA-N
XLogP0.78
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891657
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 55457019
3-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 44765235
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
CID 15675522
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9468496
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-ethylpropanamide
CID 8681988
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate
CID 9054223
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea (CID 122560234) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea is COc1ccc(CCN(C)C(=O)NCCS(=O)(=O)N(C)C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea?
The InChIKey is MOSQMTPTFTZGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-18(2)25(21,22)11-9-17-16(20)19(3)10-8-13-6-7-14(23-4)15(12-13)24-5/h6-7,12H,8-11H2,1-5H3,(H,17,20).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea has a molecular weight of 373.48 g/mol, XLogP of 0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea is sourced from PubChem (CID 122560234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).