1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C21H24N2O3 — CID 47032879

IUPAC1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C21H24N2O3/c1-2-23(15-16-8-4-3-5-9-16)20(24)22-17-10-11-18-19(14-17)26-21(25-18)12-6-7-13-21/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H,22,24)
InChIKeyJBNZXSSJGIPRLS-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.78
Rot. Bonds4

About 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 47032879) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID47032879
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C21H24N2O3/c1-2-23(15-16-8-4-3-5-9-16)20(24)22-17-10-11-18-19(14-17)26-21(25-18)12-6-7-13-21/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H,22,24)
InChIKeyJBNZXSSJGIPRLS-UHFFFAOYSA-N
XLogP4.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 95258509
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
CID 47223959
1-benzyl-3-(3,4-difluorophenyl)-1-ethylurea
CID 108989076
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695840
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
2-(3-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 42280231
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280414
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 3-phenylpropanoate
CID 7516902
1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976596
2-[[(1R)-1-phenylethyl]amino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9248531
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 47032879) is 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is CCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is JBNZXSSJGIPRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-23(15-16-8-4-3-5-9-16)20(24)22-17-10-11-18-19(14-17)26-21(25-18)12-6-7-13-21/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H,22,24).
What are the key properties of 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 352.43 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 47032879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).