1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

C19H19F3N2O4 — CID 86994191

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)11-26-15-3-1-2-14(8-15)10-24-18(25)23-7-6-13-4-5-16-17(9-13)28-12-27-16/h1-5,8-9H,6-7,10-12H2,(H2,23,24,25)
InChIKeyITDGAJRDYBPJSK-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.40
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 86994191) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
PubChem CID86994191
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)11-26-15-3-1-2-14(8-15)10-24-18(25)23-7-6-13-4-5-16-17(9-13)28-12-27-16/h1-5,8-9H,6-7,10-12H2,(H2,23,24,25)
InChIKeyITDGAJRDYBPJSK-UHFFFAOYSA-N
XLogP3.40
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963134
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 86864145
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86841692
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 86994191) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is O=C(NCCc1ccc2c(c1)OCO2)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The InChIKey is ITDGAJRDYBPJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c20-19(21,22)11-26-15-3-1-2-14(8-15)10-24-18(25)23-7-6-13-4-5-16-17(9-13)28-12-27-16/h1-5,8-9H,6-7,10-12H2,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 396.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 86994191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).