1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea

C13H16N2O3 — CID 47139460

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
SMILESCC(NC(=O)NC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O3/c1-8(14-13(16)15-10-3-4-10)9-2-5-11-12(6-9)18-7-17-11/h2,5-6,8,10H,3-4,7H2,1H3,(H2,14,15,16)
InChIKeyALGIFWHHVYQLOX-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.94
Rot. Bonds3

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea (PubChem CID 47139460) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
PubChem CID47139460
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
SMILESCC(NC(=O)NC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O3/c1-8(14-13(16)15-10-3-4-10)9-2-5-11-12(6-9)18-7-17-11/h2,5-6,8,10H,3-4,7H2,1H3,(H2,14,15,16)
InChIKeyALGIFWHHVYQLOX-UHFFFAOYSA-N
XLogP1.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylcyclohexyl)urea
CID 75833131
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
CID 18152940
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 55744535
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 94030371

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea (CID 47139460) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea is CC(NC(=O)NC1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea?
The InChIKey is ALGIFWHHVYQLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(14-13(16)15-10-3-4-10)9-2-5-11-12(6-9)18-7-17-11/h2,5-6,8,10H,3-4,7H2,1H3,(H2,14,15,16).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea has a molecular weight of 248.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea is sourced from PubChem (CID 47139460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).