(E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine

C18H27FN2O — CID 20584661

IUPAC(E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine
SMILESC/C(=N\OCc1ccc(N2CCCCC2)c(F)c1)C(C)(C)C
InChIInChI=1S/C18H27FN2O/c1-14(18(2,3)4)20-22-13-15-8-9-17(16(19)12-15)21-10-6-5-7-11-21/h8-9,12H,5-7,10-11,13H2,1-4H3/b20-14+
InChIKeyNXURMPUELPZZLI-XSFVSMFZSA-N
MW306.43 g/mol
LogP4.75
Rot. Bonds4

About (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine

(E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine (PubChem CID 20584661) has the molecular formula C18H27FN2O and a molecular weight of 306.43 g/mol. Its IUPAC name is (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine.

Molecular Properties

Compound Name(E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine
PubChem CID20584661
Molecular FormulaC18H27FN2O
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name(E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine
SMILESC/C(=N\OCc1ccc(N2CCCCC2)c(F)c1)C(C)(C)C
InChIInChI=1S/C18H27FN2O/c1-14(18(2,3)4)20-22-13-15-8-9-17(16(19)12-15)21-10-6-5-7-11-21/h8-9,12H,5-7,10-11,13H2,1-4H3/b20-14+
InChIKeyNXURMPUELPZZLI-XSFVSMFZSA-N
XLogP4.75
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine?
The IUPAC name of (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine (CID 20584661) is (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine.
What is the SMILES notation for (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine?
The canonical SMILES for (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine is C/C(=N\OCc1ccc(N2CCCCC2)c(F)c1)C(C)(C)C.
What is the InChIKey of (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine?
The InChIKey is NXURMPUELPZZLI-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H27FN2O/c1-14(18(2,3)4)20-22-13-15-8-9-17(16(19)12-15)21-10-6-5-7-11-21/h8-9,12H,5-7,10-11,13H2,1-4H3/b20-14+.
What are the key properties of (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine?
(E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine has a molecular weight of 306.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-fluoro-4-piperidin-1-ylphenyl)methoxy]-3,3-dimethylbutan-2-imine is sourced from PubChem (CID 20584661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).