1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea

C15H21FN2O4 — CID 94555448

About 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea (PubChem CID 94555448) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
• PubChem CID: 94555448
• Molecular Formula: C15H21FN2O4
• Molecular Weight: 312.34 g/mol
• Exact Mass: 312.15
• IUPAC Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
• SMILES: C[C@H](CO)CNC(=O)NCCc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C15H21FN2O4/c1-10(7-19)6-18-15(20)17-3-2-11-4-13(16)5-12-8-21-9-22-14(11)12/h4-5,10,19H,2-3,6-9H2,1H3,(H2,17,18,20)/t10-/m0/s1
• InChIKey: XKXOGUGUTALZDY-JTQLQIEISA-N
• XLogP: 1.16
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.34
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea?

The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea (CID 94555448) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea.

What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea?

The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea is C[C@H](CO)CNC(=O)NCCc1cc(F)cc2c1OCOC2.

What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea?

The InChIKey is XKXOGUGUTALZDY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-10(7-19)6-18-15(20)17-3-2-11-4-13(16)5-12-8-21-9-22-14(11)12/h4-5,10,19H,2-3,6-9H2,1H3,(H2,17,18,20)/t10-/m0/s1.

What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea?

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea has a molecular weight of 312.34 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea is sourced from PubChem (CID 94555448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).