3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea

C16H34FN3O4 — CID 171646619

IUPAC3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea
SMILESCC(C)NCCOCCOCCOCCC(F)CNC(=O)N(C)C
InChIInChI=1S/C16H34FN3O4/c1-14(2)18-6-8-23-10-12-24-11-9-22-7-5-15(17)13-19-16(21)20(3)4/h14-15,18H,5-13H2,1-4H3,(H,19,21)
InChIKeyREKBJYSEBUPCBU-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.03
Rot. Bonds15

About 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea

3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea (PubChem CID 171646619) has the molecular formula C16H34FN3O4 and a molecular weight of 351.46 g/mol. Its IUPAC name is 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea
PubChem CID171646619
Molecular FormulaC16H34FN3O4
Molecular Weight351.46 g/mol
Exact Mass351.25
IUPAC Name3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea
SMILESCC(C)NCCOCCOCCOCCC(F)CNC(=O)N(C)C
InChIInChI=1S/C16H34FN3O4/c1-14(2)18-6-8-23-10-12-24-11-9-22-7-5-15(17)13-19-16(21)20(3)4/h14-15,18H,5-13H2,1-4H3,(H,19,21)
InChIKeyREKBJYSEBUPCBU-UHFFFAOYSA-N
XLogP1.03
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.03
H-Bond Donors ≤ 52
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 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea (CID 171646619) is 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea is CC(C)NCCOCCOCCOCCC(F)CNC(=O)N(C)C.
What is the InChIKey of 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea?
The InChIKey is REKBJYSEBUPCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34FN3O4/c1-14(2)18-6-8-23-10-12-24-11-9-22-7-5-15(17)13-19-16(21)20(3)4/h14-15,18H,5-13H2,1-4H3,(H,19,21).
What are the key properties of 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea?
3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea has a molecular weight of 351.46 g/mol, XLogP of 1.03, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea is sourced from PubChem (CID 171646619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).