N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide

C22H45FN2O6 — CID 138726923

IUPACN-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide
SMILESCC(C)NCCOCCOCCOCCOCCOC(C)(C)C(F)CNC(=O)C(C)C
InChIInChI=1S/C22H45FN2O6/c1-18(2)21(26)25-17-20(23)22(5,6)31-16-15-30-14-13-29-12-11-28-10-9-27-8-7-24-19(3)4/h18-20,24H,7-17H2,1-6H3,(H,25,26)
InChIKeyJAQSTFJYCVGZTD-UHFFFAOYSA-N
MW452.61 g/mol
LogP1.96
Rot. Bonds21

About N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide

N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide (PubChem CID 138726923) has the molecular formula C22H45FN2O6 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide
PubChem CID138726923
Molecular FormulaC22H45FN2O6
Molecular Weight452.61 g/mol
Exact Mass452.33
IUPAC NameN-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide
SMILESCC(C)NCCOCCOCCOCCOCCOC(C)(C)C(F)CNC(=O)C(C)C
InChIInChI=1S/C22H45FN2O6/c1-18(2)21(26)25-17-20(23)22(5,6)31-16-15-30-14-13-29-12-11-28-10-9-27-8-7-24-19(3)4/h18-20,24H,7-17H2,1-6H3,(H,25,26)
InChIKeyJAQSTFJYCVGZTD-UHFFFAOYSA-N
XLogP1.96
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide?
The IUPAC name of N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide (CID 138726923) is N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide?
The canonical SMILES for N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide is CC(C)NCCOCCOCCOCCOCCOC(C)(C)C(F)CNC(=O)C(C)C.
What is the InChIKey of N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide?
The InChIKey is JAQSTFJYCVGZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45FN2O6/c1-18(2)21(26)25-17-20(23)22(5,6)31-16-15-30-14-13-29-12-11-28-10-9-27-8-7-24-19(3)4/h18-20,24H,7-17H2,1-6H3,(H,25,26).
What are the key properties of N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide?
N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide has a molecular weight of 452.61 g/mol, XLogP of 1.96, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide is sourced from PubChem (CID 138726923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).