1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea

C17H18N2O3 — CID 6470253

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c1-2-13-5-3-4-6-14(13)19-17(20)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H2,18,19,20)
InChIKeyZOLYBNIYYBWSQD-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.30
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea (PubChem CID 6470253) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
PubChem CID6470253
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c1-2-13-5-3-4-6-14(13)19-17(20)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H2,18,19,20)
InChIKeyZOLYBNIYYBWSQD-UHFFFAOYSA-N
XLogP3.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea (CID 6470253) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea?
The InChIKey is ZOLYBNIYYBWSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-13-5-3-4-6-14(13)19-17(20)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea has a molecular weight of 298.34 g/mol, XLogP of 3.30, 4 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-ylmethyl)-3-(2-ethylphenyl)urea is sourced from PubChem (CID 6470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).