1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone

C25H29FN2O3 — CID 90021317

IUPAC1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone
SMILESCC/C(=N\OCc1ccc(F)cc1)c1ccc(OCC(=O)N2CCC3(CC2)CC3)cc1
InChIInChI=1S/C25H29FN2O3/c1-2-23(27-31-17-19-3-7-21(26)8-4-19)20-5-9-22(10-6-20)30-18-24(29)28-15-13-25(11-12-25)14-16-28/h3-10H,2,11-18H2,1H3/b27-23+
InChIKeyPYICWTFHMYITEP-SLEBQGDGSA-N
MW424.52 g/mol
LogP4.94
Rot. Bonds8

About 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone

1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone (PubChem CID 90021317) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone
PubChem CID90021317
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone
SMILESCC/C(=N\OCc1ccc(F)cc1)c1ccc(OCC(=O)N2CCC3(CC2)CC3)cc1
InChIInChI=1S/C25H29FN2O3/c1-2-23(27-31-17-19-3-7-21(26)8-4-19)20-5-9-22(10-6-20)30-18-24(29)28-15-13-25(11-12-25)14-16-28/h3-10H,2,11-18H2,1H3/b27-23+
InChIKeyPYICWTFHMYITEP-SLEBQGDGSA-N
XLogP4.94
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
8-[2-[4-[(Z)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72945008
8-[2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90020741
2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
CID 140667173
2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
CID 90021375
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone
CID 90021177
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
2-[4-(4-fluorobenzoyl)phenoxy]-1-piperazin-1-ylethanone
CID 167771023
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
8-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72936310
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306

Frequently Asked Questions

What is the IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone?
The IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone (CID 90021317) is 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone.
What is the SMILES notation for 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone?
The canonical SMILES for 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone is CC/C(=N\OCc1ccc(F)cc1)c1ccc(OCC(=O)N2CCC3(CC2)CC3)cc1.
What is the InChIKey of 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone?
The InChIKey is PYICWTFHMYITEP-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-2-23(27-31-17-19-3-7-21(26)8-4-19)20-5-9-22(10-6-20)30-18-24(29)28-15-13-25(11-12-25)14-16-28/h3-10H,2,11-18H2,1H3/b27-23+.
What are the key properties of 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone?
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone has a molecular weight of 424.52 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone is sourced from PubChem (CID 90021317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).