N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide

C22H43FN2O6 — CID 138727998

IUPACN-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide
SMILESCOCC(=O)NCCCCCOCCOCCCCCOCC(F)CNC(=O)C(C)C
InChIInChI=1S/C22H43FN2O6/c1-19(2)22(27)25-16-20(23)17-31-13-9-5-8-12-30-15-14-29-11-7-4-6-10-24-21(26)18-28-3/h19-20H,4-18H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyCNCCQCCOTOZTTL-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.25
Rot. Bonds22

About N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide

N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide (PubChem CID 138727998) has the molecular formula C22H43FN2O6 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide
PubChem CID138727998
Molecular FormulaC22H43FN2O6
Molecular Weight450.59 g/mol
Exact Mass450.31
IUPAC NameN-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide
SMILESCOCC(=O)NCCCCCOCCOCCCCCOCC(F)CNC(=O)C(C)C
InChIInChI=1S/C22H43FN2O6/c1-19(2)22(27)25-16-20(23)17-31-13-9-5-8-12-30-15-14-29-11-7-4-6-10-24-21(26)18-28-3/h19-20H,4-18H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyCNCCQCCOTOZTTL-UHFFFAOYSA-N
XLogP2.25
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.25
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 N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide?
The IUPAC name of N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide (CID 138727998) is N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide?
The canonical SMILES for N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide is COCC(=O)NCCCCCOCCOCCCCCOCC(F)CNC(=O)C(C)C.
What is the InChIKey of N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide?
The InChIKey is CNCCQCCOTOZTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43FN2O6/c1-19(2)22(27)25-16-20(23)17-31-13-9-5-8-12-30-15-14-29-11-7-4-6-10-24-21(26)18-28-3/h19-20H,4-18H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide?
N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide has a molecular weight of 450.59 g/mol, XLogP of 2.25, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[5-[2-[5-[(2-methoxyacetyl)amino]pentoxy]ethoxy]pentoxy]propyl]-2-methylpropanamide is sourced from PubChem (CID 138727998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).