1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea

C20H23F3N2O3 — CID 86867215

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCOc1ccc(OC)c(CN(C)C(=O)NC(C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H23F3N2O3/c1-13(14-6-5-7-16(10-14)20(21,22)23)24-19(26)25(2)12-15-11-17(27-3)8-9-18(15)28-4/h5-11,13H,12H2,1-4H3,(H,24,26)
InChIKeyQSAPMOLWKBKUEM-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.63
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 86867215) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID86867215
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCOc1ccc(OC)c(CN(C)C(=O)NC(C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H23F3N2O3/c1-13(14-6-5-7-16(10-14)20(21,22)23)24-19(26)25(2)12-15-11-17(27-3)8-9-18(15)28-4/h5-11,13H,12H2,1-4H3,(H,24,26)
InChIKeyQSAPMOLWKBKUEM-UHFFFAOYSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea with MolForge

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55472464
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86999776
1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 51126470
3,4-dimethoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17458520
2-(4-methoxyphenyl)sulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 17475687
3-(dimethylsulfamoyl)-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764009
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24616283
2-(4-ethoxyphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26010094
2-(4-ethoxyphenyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26010093
2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 60683177
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324112

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 86867215) is 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea is COc1ccc(OC)c(CN(C)C(=O)NC(C)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is QSAPMOLWKBKUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-13(14-6-5-7-16(10-14)20(21,22)23)24-19(26)25(2)12-15-11-17(27-3)8-9-18(15)28-4/h5-11,13H,12H2,1-4H3,(H,24,26).
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 396.41 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 86867215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).