N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide

C22H25FN2O4 — CID 54343222

IUPACN-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(COc2cc(F)cc(ON=CC3CCOCC3)c2)cc1
InChIInChI=1S/C22H25FN2O4/c1-16(26)25(2)20-5-3-18(4-6-20)15-28-21-11-19(23)12-22(13-21)29-24-14-17-7-9-27-10-8-17/h3-6,11-14,17H,7-10,15H2,1-2H3
InChIKeyUALKPDUHAQIGIB-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.18
Rot. Bonds7

About N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide

N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide (PubChem CID 54343222) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide
PubChem CID54343222
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(COc2cc(F)cc(ON=CC3CCOCC3)c2)cc1
InChIInChI=1S/C22H25FN2O4/c1-16(26)25(2)20-5-3-18(4-6-20)15-28-21-11-19(23)12-22(13-21)29-24-14-17-7-9-27-10-8-17/h3-6,11-14,17H,7-10,15H2,1-2H3
InChIKeyUALKPDUHAQIGIB-UHFFFAOYSA-N
XLogP4.18
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide (CID 54343222) is N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(COc2cc(F)cc(ON=CC3CCOCC3)c2)cc1.
What is the InChIKey of N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide?
The InChIKey is UALKPDUHAQIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-16(26)25(2)20-5-3-18(4-6-20)15-28-21-11-19(23)12-22(13-21)29-24-14-17-7-9-27-10-8-17/h3-6,11-14,17H,7-10,15H2,1-2H3.
What are the key properties of N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide?
N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide has a molecular weight of 400.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-fluoro-5-(oxan-4-ylmethylideneamino)oxyphenoxy]methyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 54343222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).