3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea

C18H17F3N2O4 — CID 86984485

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17F3N2O4/c1-23(10-13-4-2-3-5-14(13)27-18(19,20)21)17(24)22-9-12-6-7-15-16(8-12)26-11-25-15/h2-8H,9-11H2,1H3,(H,22,24)
InChIKeyOSEJWNHAPPNIFO-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.66
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea

3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 86984485) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID86984485
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17F3N2O4/c1-23(10-13-4-2-3-5-14(13)27-18(19,20)21)17(24)22-9-12-6-7-15-16(8-12)26-11-25-15/h2-8H,9-11H2,1H3,(H,22,24)
InChIKeyOSEJWNHAPPNIFO-UHFFFAOYSA-N
XLogP3.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1-methylurea
CID 38149909
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
4-(acetamidomethyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38075934
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 27516330
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 18132676
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
3-(2,4-difluorophenyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46457495
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
CID 7443270

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 86984485) is 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea is CN(Cc1ccccc1OC(F)(F)F)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is OSEJWNHAPPNIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-23(10-13-4-2-3-5-14(13)27-18(19,20)21)17(24)22-9-12-6-7-15-16(8-12)26-11-25-15/h2-8H,9-11H2,1H3,(H,22,24).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea?
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 382.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 86984485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).