1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea

C17H17FN2O3 — CID 24612399

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H17FN2O3/c1-2-20(17(21)19-14-6-4-3-5-13(14)18)10-12-7-8-15-16(9-12)23-11-22-15/h3-9H,2,10-11H2,1H3,(H,19,21)
InChIKeyKXYYFGISLWOORD-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.61
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea (PubChem CID 24612399) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
PubChem CID24612399
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H17FN2O3/c1-2-20(17(21)19-14-6-4-3-5-13(14)18)10-12-7-8-15-16(9-12)23-11-22-15/h3-9H,2,10-11H2,1H3,(H,19,21)
InChIKeyKXYYFGISLWOORD-UHFFFAOYSA-N
XLogP3.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 1462862
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3522054
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5121531
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
CID 78874741
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 55414588
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea (CID 24612399) is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea is CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea?
The InChIKey is KXYYFGISLWOORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-2-20(17(21)19-14-6-4-3-5-13(14)18)10-12-7-8-15-16(9-12)23-11-22-15/h3-9H,2,10-11H2,1H3,(H,19,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea has a molecular weight of 316.33 g/mol, XLogP of 3.61, 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-(2-fluorophenyl)urea is sourced from PubChem (CID 24612399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).