1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea

C16H16N2O4 — CID 970394

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4/c1-2-20-13-6-4-3-5-12(13)18-16(19)17-11-7-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3,(H2,17,18,19)
InChIKeyFQYAYUQWTFKRSA-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.46
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea (PubChem CID 970394) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea
PubChem CID970394
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4/c1-2-20-13-6-4-3-5-12(13)18-16(19)17-11-7-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3,(H2,17,18,19)
InChIKeyFQYAYUQWTFKRSA-UHFFFAOYSA-N
XLogP3.46
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea (CID 970394) is 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea?
The InChIKey is FQYAYUQWTFKRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-20-13-6-4-3-5-12(13)18-16(19)17-11-7-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea has a molecular weight of 300.31 g/mol, XLogP of 3.46, 4 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-yl)-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 970394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).