1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea

C18H20N2O3 — CID 24818664

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3/c1-3-13-6-4-5-7-15(13)20-18(21)19-12(2)14-8-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,21)
InChIKeyJVUDILUHTONWNU-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.86
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea (PubChem CID 24818664) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea
PubChem CID24818664
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3/c1-3-13-6-4-5-7-15(13)20-18(21)19-12(2)14-8-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,21)
InChIKeyJVUDILUHTONWNU-UHFFFAOYSA-N
XLogP3.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea (CID 24818664) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea?
The InChIKey is JVUDILUHTONWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-13-6-4-5-7-15(13)20-18(21)19-12(2)14-8-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea has a molecular weight of 312.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea is sourced from PubChem (CID 24818664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).