1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea

C13H16N2O4 — CID 115755744

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1CCOC1
InChIInChI=1S/C13H16N2O4/c16-13(15-10-3-4-17-7-10)14-6-9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2,(H2,14,15,16)
InChIKeyLWOKDEKXORYQHE-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.00
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea (PubChem CID 115755744) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
PubChem CID115755744
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1CCOC1
InChIInChI=1S/C13H16N2O4/c16-13(15-10-3-4-17-7-10)14-6-9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2,(H2,14,15,16)
InChIKeyLWOKDEKXORYQHE-UHFFFAOYSA-N
XLogP1.00
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 53498052
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
CID 126851744
1-[(2-hydroxyphenyl)methyl]-3-(oxolan-3-yl)urea
CID 115759359
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)piperidin-1-yl]acetamide
CID 51077514
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 127233403
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 1166834
3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118757413
1-[(1-methylpyrrol-3-yl)methyl]-3-(oxolan-3-yl)urea
CID 103839161
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea (CID 115755744) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea is O=C(NCc1ccc2c(c1)OCO2)NC1CCOC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea?
The InChIKey is LWOKDEKXORYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(15-10-3-4-17-7-10)14-6-9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2,(H2,14,15,16).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea has a molecular weight of 264.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea is sourced from PubChem (CID 115755744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).