1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea

C20H23FN2O3 — CID 55473384

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea (PubChem CID 55473384) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea
• PubChem CID: 55473384
• Molecular Formula: C20H23FN2O3
• Molecular Weight: 358.41 g/mol
• Exact Mass: 358.17
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea
• SMILES: CCN(CC1COc2ccccc2O1)C(=O)NCCc1cccc(F)c1
• InChI: InChI=1S/C20H23FN2O3/c1-2-23(13-17-14-25-18-8-3-4-9-19(18)26-17)20(24)22-11-10-15-6-5-7-16(21)12-15/h3-9,12,17H,2,10-11,13-14H2,1H3,(H,22,24)
• InChIKey: PGKJFBNAPJBERC-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.41
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea (CID 55473384) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea is CCN(CC1COc2ccccc2O1)C(=O)NCCc1cccc(F)c1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea?

The InChIKey is PGKJFBNAPJBERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-2-23(13-17-14-25-18-8-3-4-9-19(18)26-17)20(24)22-11-10-15-6-5-7-16(21)12-15/h3-9,12,17H,2,10-11,13-14H2,1H3,(H,22,24).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea has a molecular weight of 358.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 55473384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).