3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea

C18H38FN3O5 — CID 156794466

IUPAC3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea
SMILESCC(C)NCCOCCOCCOCCOC(C)C(F)CNC(=O)N(C)C
InChIInChI=1S/C18H38FN3O5/c1-15(2)20-6-7-24-8-9-25-10-11-26-12-13-27-16(3)17(19)14-21-18(23)22(4)5/h15-17,20H,6-14H2,1-5H3,(H,21,23)
InChIKeyUSZWWVIOFWBXBO-UHFFFAOYSA-N
MW395.52 g/mol
LogP1.05
Rot. Bonds17

About 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea

3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea (PubChem CID 156794466) has the molecular formula C18H38FN3O5 and a molecular weight of 395.52 g/mol. Its IUPAC name is 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea
PubChem CID156794466
Molecular FormulaC18H38FN3O5
Molecular Weight395.52 g/mol
Exact Mass395.28
IUPAC Name3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea
SMILESCC(C)NCCOCCOCCOCCOC(C)C(F)CNC(=O)N(C)C
InChIInChI=1S/C18H38FN3O5/c1-15(2)20-6-7-24-8-9-25-10-11-26-12-13-27-16(3)17(19)14-21-18(23)22(4)5/h15-17,20H,6-14H2,1-5H3,(H,21,23)
InChIKeyUSZWWVIOFWBXBO-UHFFFAOYSA-N
XLogP1.05
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 51.05
H-Bond Donors ≤ 52
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 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea (CID 156794466) is 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea is CC(C)NCCOCCOCCOCCOC(C)C(F)CNC(=O)N(C)C.
What is the InChIKey of 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea?
The InChIKey is USZWWVIOFWBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38FN3O5/c1-15(2)20-6-7-24-8-9-25-10-11-26-12-13-27-16(3)17(19)14-21-18(23)22(4)5/h15-17,20H,6-14H2,1-5H3,(H,21,23).
What are the key properties of 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea?
3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea has a molecular weight of 395.52 g/mol, XLogP of 1.05, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea is sourced from PubChem (CID 156794466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).