1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C21H22N2O5 — CID 55695840

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C21H22N2O5/c1-23(12-14-4-6-16-18(10-14)26-13-25-16)20(24)22-15-5-7-17-19(11-15)28-21(27-17)8-2-3-9-21/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,22,24)
InChIKeyZLDJVQGJSXTCCY-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.12
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 55695840) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID55695840
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C21H22N2O5/c1-23(12-14-4-6-16-18(10-14)26-13-25-16)20(24)22-15-5-7-17-19(11-15)28-21(27-17)8-2-3-9-21/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,22,24)
InChIKeyZLDJVQGJSXTCCY-UHFFFAOYSA-N
XLogP4.12
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 71938105
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47032879
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 51301850
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695808
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
4-(methoxymethyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280468
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17489362
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
CID 29365310

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 55695840) is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is ZLDJVQGJSXTCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-23(12-14-4-6-16-18(10-14)26-13-25-16)20(24)22-15-5-7-17-19(11-15)28-21(27-17)8-2-3-9-21/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,22,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 382.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 55695840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).