1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C21H23FN2O4 — CID 55695808

IUPAC1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCN(CCOc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C21H23FN2O4/c1-24(12-13-26-17-7-4-15(22)5-8-17)20(25)23-16-6-9-18-19(14-16)28-21(27-18)10-2-3-11-21/h4-9,14H,2-3,10-13H2,1H3,(H,23,25)
InChIKeyGQMAPWKAYRXJBH-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.41
Rot. Bonds5

About 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 55695808) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID55695808
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCN(CCOc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C21H23FN2O4/c1-24(12-13-26-17-7-4-15(22)5-8-17)20(25)23-16-6-9-18-19(14-16)28-21(27-18)10-2-3-11-21/h4-9,14H,2-3,10-13H2,1H3,(H,23,25)
InChIKeyGQMAPWKAYRXJBH-UHFFFAOYSA-N
XLogP4.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(4-fluorophenoxy)acetate
CID 9458342
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 138998359
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839901
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate
CID 31657028
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695840
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 5-fluoro-2-methylbenzoate
CID 37237440
2-(3,4-dimethylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 26173911
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxyphenyl)-1-methylurea
CID 51328279
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122077929
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenoxy)acetamide
CID 7817876

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 55695808) is 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is CN(CCOc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is GQMAPWKAYRXJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-24(12-13-26-17-7-4-15(22)5-8-17)20(25)23-16-6-9-18-19(14-16)28-21(27-18)10-2-3-11-21/h4-9,14H,2-3,10-13H2,1H3,(H,23,25).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 386.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 55695808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).