1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea

C13H28FN3O4 — CID 166118481

IUPAC1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea
SMILESCNCCOCCOC(C)COCC(F)CNC(=O)NC
InChIInChI=1S/C13H28FN3O4/c1-11(21-7-6-19-5-4-15-2)9-20-10-12(14)8-17-13(18)16-3/h11-12,15H,4-10H2,1-3H3,(H2,16,17,18)
InChIKeyADLCAZNOUONTPG-UHFFFAOYSA-N
MW309.38 g/mol
LogP-0.09
Rot. Bonds13

About 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea

1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea (PubChem CID 166118481) has the molecular formula C13H28FN3O4 and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea
PubChem CID166118481
Molecular FormulaC13H28FN3O4
Molecular Weight309.38 g/mol
Exact Mass309.21
IUPAC Name1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea
SMILESCNCCOCCOC(C)COCC(F)CNC(=O)NC
InChIInChI=1S/C13H28FN3O4/c1-11(21-7-6-19-5-4-15-2)9-20-10-12(14)8-17-13(18)16-3/h11-12,15H,4-10H2,1-3H3,(H2,16,17,18)
InChIKeyADLCAZNOUONTPG-UHFFFAOYSA-N
XLogP-0.09
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea?
The IUPAC name of 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea (CID 166118481) is 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea.
What is the SMILES notation for 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea?
The canonical SMILES for 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea is CNCCOCCOC(C)COCC(F)CNC(=O)NC.
What is the InChIKey of 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea?
The InChIKey is ADLCAZNOUONTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28FN3O4/c1-11(21-7-6-19-5-4-15-2)9-20-10-12(14)8-17-13(18)16-3/h11-12,15H,4-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea?
1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea has a molecular weight of 309.38 g/mol, XLogP of -0.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea is sourced from PubChem (CID 166118481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).