1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea

C17H37FN4O4 — CID 170201875

IUPAC1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea
SMILESCCNCCOCCNCCOCCOC(C)(C)C(F)CNC(=O)NC
InChIInChI=1S/C17H37FN4O4/c1-5-20-6-9-24-10-7-21-8-11-25-12-13-26-17(2,3)15(18)14-22-16(23)19-4/h15,20-21H,5-14H2,1-4H3,(H2,19,22,23)
InChIKeyUXNRBDKWFUMFDT-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.28
Rot. Bonds17

About 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea

1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea (PubChem CID 170201875) has the molecular formula C17H37FN4O4 and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea
PubChem CID170201875
Molecular FormulaC17H37FN4O4
Molecular Weight380.51 g/mol
Exact Mass380.28
IUPAC Name1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea
SMILESCCNCCOCCNCCOCCOC(C)(C)C(F)CNC(=O)NC
InChIInChI=1S/C17H37FN4O4/c1-5-20-6-9-24-10-7-21-8-11-25-12-13-26-17(2,3)15(18)14-22-16(23)19-4/h15,20-21H,5-14H2,1-4H3,(H2,19,22,23)
InChIKeyUXNRBDKWFUMFDT-UHFFFAOYSA-N
XLogP0.28
TPSA92.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea?
The IUPAC name of 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea (CID 170201875) is 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea.
What is the SMILES notation for 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea?
The canonical SMILES for 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea is CCNCCOCCNCCOCCOC(C)(C)C(F)CNC(=O)NC.
What is the InChIKey of 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea?
The InChIKey is UXNRBDKWFUMFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37FN4O4/c1-5-20-6-9-24-10-7-21-8-11-25-12-13-26-17(2,3)15(18)14-22-16(23)19-4/h15,20-21H,5-14H2,1-4H3,(H2,19,22,23).
What are the key properties of 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea?
1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea has a molecular weight of 380.51 g/mol, XLogP of 0.28, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea is sourced from PubChem (CID 170201875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).