1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea

C18H17F3N2O3 — CID 47032200

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O3/c1-2-23(10-12-3-8-15-16(9-12)26-11-25-15)17(24)22-14-6-4-13(5-7-14)18(19,20)21/h3-9H,2,10-11H2,1H3,(H,22,24)
InChIKeyMSKOSNBLYCJIMD-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.49
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 47032200) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID47032200
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O3/c1-2-23(10-12-3-8-15-16(9-12)26-11-25-15)17(24)22-14-6-4-13(5-7-14)18(19,20)21/h3-9H,2,10-11H2,1H3,(H,22,24)
InChIKeyMSKOSNBLYCJIMD-UHFFFAOYSA-N
XLogP4.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
CID 78874741
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4684829
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea
CID 56566361
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732398
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113163288
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea
CID 55698763

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea (CID 47032200) is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea is CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is MSKOSNBLYCJIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-2-23(10-12-3-8-15-16(9-12)26-11-25-15)17(24)22-14-6-4-13(5-7-14)18(19,20)21/h3-9H,2,10-11H2,1H3,(H,22,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 366.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 47032200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).