1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea

C12H16N2O4 — CID 71894166

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16N2O4/c15-4-3-13-12(16)14-8-9-1-2-10-11(7-9)18-6-5-17-10/h1-2,7,15H,3-6,8H2,(H2,13,14,16)
InChIKeyXHFDEWIEIVCYCG-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.25
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea (PubChem CID 71894166) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
PubChem CID71894166
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16N2O4/c15-4-3-13-12(16)14-8-9-1-2-10-11(7-9)18-6-5-17-10/h1-2,7,15H,3-6,8H2,(H2,13,14,16)
InChIKeyXHFDEWIEIVCYCG-UHFFFAOYSA-N
XLogP0.25
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(furan-3-ylmethyl)urea
CID 51083551
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea
CID 60601729
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 33410773
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3-(cyclopropylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 61249787

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea (CID 71894166) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea is O=C(NCCO)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea?
The InChIKey is XHFDEWIEIVCYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-4-3-13-12(16)14-8-9-1-2-10-11(7-9)18-6-5-17-10/h1-2,7,15H,3-6,8H2,(H2,13,14,16).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea has a molecular weight of 252.27 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 71894166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).