1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea

C13H13N3O4 — CID 108814200

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
SMILESO=C(NCC1COc2ccccc2O1)Nc1ccno1
InChIInChI=1S/C13H13N3O4/c17-13(16-12-5-6-15-20-12)14-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9H,7-8H2,(H2,14,16,17)
InChIKeyDTRKLNHEPWLFPY-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.64
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea (PubChem CID 108814200) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
PubChem CID108814200
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
SMILESO=C(NCC1COc2ccccc2O1)Nc1ccno1
InChIInChI=1S/C13H13N3O4/c17-13(16-12-5-6-15-20-12)14-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9H,7-8H2,(H2,14,16,17)
InChIKeyDTRKLNHEPWLFPY-UHFFFAOYSA-N
XLogP1.64
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
CID 40954267
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
CID 108869065
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51115266
1-(2-chloro-6-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108896647
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211
1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 71899904

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea (CID 108814200) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea is O=C(NCC1COc2ccccc2O1)Nc1ccno1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea?
The InChIKey is DTRKLNHEPWLFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-13(16-12-5-6-15-20-12)14-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9H,7-8H2,(H2,14,16,17).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea has a molecular weight of 275.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea is sourced from PubChem (CID 108814200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).