1-(1,3-benzodioxol-5-yl)-3-propylurea

C11H14N2O3 — CID 58748931

IUPAC1-(1,3-benzodioxol-5-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3/c1-2-5-12-11(14)13-8-3-4-9-10(6-8)16-7-15-9/h3-4,6H,2,5,7H2,1H3,(H2,12,13,14)
InChIKeyKYXOCSFELYDFLU-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.95
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-propylurea

1-(1,3-benzodioxol-5-yl)-3-propylurea (PubChem CID 58748931) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-propylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-propylurea
PubChem CID58748931
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3/c1-2-5-12-11(14)13-8-3-4-9-10(6-8)16-7-15-9/h3-4,6H,2,5,7H2,1H3,(H2,12,13,14)
InChIKeyKYXOCSFELYDFLU-UHFFFAOYSA-N
XLogP1.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-propylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-propylurea (CID 58748931) is 1-(1,3-benzodioxol-5-yl)-3-propylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-propylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-propylurea is CCCNC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-propylurea?
The InChIKey is KYXOCSFELYDFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-5-12-11(14)13-8-3-4-9-10(6-8)16-7-15-9/h3-4,6H,2,5,7H2,1H3,(H2,12,13,14).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-propylurea?
1-(1,3-benzodioxol-5-yl)-3-propylurea has a molecular weight of 222.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-propylurea is sourced from PubChem (CID 58748931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).