2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide

C23H28FN3O4 — CID 57414736

IUPAC2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCC/C(=N\OCc1ccc(F)cc1)c1ccc(OCC(=O)NCC2CCOCC2)nc1
InChIInChI=1S/C23H28FN3O4/c1-2-21(27-31-15-18-3-6-20(24)7-4-18)19-5-8-23(26-14-19)30-16-22(28)25-13-17-9-11-29-12-10-17/h3-8,14,17H,2,9-13,15-16H2,1H3,(H,25,28)/b27-21+
InChIKeyIITXIXNOEWNWIJ-SZXQPVLSSA-N
MW429.49 g/mol
LogP3.47
Rot. Bonds10

About 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide

2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414736) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414736
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCC/C(=N\OCc1ccc(F)cc1)c1ccc(OCC(=O)NCC2CCOCC2)nc1
InChIInChI=1S/C23H28FN3O4/c1-2-21(27-31-15-18-3-6-20(24)7-4-18)19-5-8-23(26-14-19)30-16-22(28)25-13-17-9-11-29-12-10-17/h3-8,14,17H,2,9-13,15-16H2,1H3,(H,25,28)/b27-21+
InChIKeyIITXIXNOEWNWIJ-SZXQPVLSSA-N
XLogP3.47
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414736) is 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide is CC/C(=N\OCc1ccc(F)cc1)c1ccc(OCC(=O)NCC2CCOCC2)nc1.
What is the InChIKey of 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is IITXIXNOEWNWIJ-SZXQPVLSSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-2-21(27-31-15-18-3-6-20(24)7-4-18)19-5-8-23(26-14-19)30-16-22(28)25-13-17-9-11-29-12-10-17/h3-8,14,17H,2,9-13,15-16H2,1H3,(H,25,28)/b27-21+.
What are the key properties of 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide?
2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 429.49 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).