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

C19H20ClFN2O3 — CID 86999685

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
SMILESCC(NC(=O)NCCc1cc(F)cc2c1OCOC2)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN2O3/c1-12(13-2-4-16(20)5-3-13)23-19(24)22-7-6-14-8-17(21)9-15-10-25-11-26-18(14)15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,22,23,24)
InChIKeyIOJGRRTWBSLOQR-UHFFFAOYSA-N
MW378.83 g/mol
LogP3.95
Rot. Bonds5

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

1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea (PubChem CID 86999685) has the molecular formula C19H20ClFN2O3 and a molecular weight of 378.83 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
PubChem CID86999685
Molecular FormulaC19H20ClFN2O3
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
SMILESCC(NC(=O)NCCc1cc(F)cc2c1OCOC2)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN2O3/c1-12(13-2-4-16(20)5-3-13)23-19(24)22-7-6-14-8-17(21)9-15-10-25-11-26-18(14)15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,22,23,24)
InChIKeyIOJGRRTWBSLOQR-UHFFFAOYSA-N
XLogP3.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea (CID 86999685) is 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea is CC(NC(=O)NCCc1cc(F)cc2c1OCOC2)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea?
The InChIKey is IOJGRRTWBSLOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3/c1-12(13-2-4-16(20)5-3-13)23-19(24)22-7-6-14-8-17(21)9-15-10-25-11-26-18(14)15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea?
1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea has a molecular weight of 378.83 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea is sourced from PubChem (CID 86999685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).