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

C15H21FN2O4 — CID 94555448

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
SMILESC[C@H](CO)CNC(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=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
InChIKeyXKXOGUGUTALZDY-JTQLQIEISA-N
MW312.34 g/mol
LogP1.16
Rot. Bonds6

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 Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
PubChem CID94555448
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
SMILESC[C@H](CO)CNC(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=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
InChIKeyXKXOGUGUTALZDY-JTQLQIEISA-N
XLogP1.16
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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).