6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline

C22H26FN3 — CID 146557047

IUPAC6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline
SMILESC/C=C(\C)c1ccc(F)c(/C=N/c2ccc(C3CCCNC3)cc2)c1N
InChIInChI=1S/C22H26FN3/c1-3-15(2)19-10-11-21(23)20(22(19)24)14-26-18-8-6-16(7-9-18)17-5-4-12-25-13-17/h3,6-11,14,17,25H,4-5,12-13,24H2,1-2H3/b15-3+,26-14+
InChIKeyLIZXEXNOYIGCJK-IMXIQWNVSA-N
MW351.47 g/mol
LogP5.05
Rot. Bonds4

About 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline

6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline (PubChem CID 146557047) has the molecular formula C22H26FN3 and a molecular weight of 351.47 g/mol. Its IUPAC name is 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline.

Molecular Properties

Compound Name6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline
PubChem CID146557047
Molecular FormulaC22H26FN3
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline
SMILESC/C=C(\C)c1ccc(F)c(/C=N/c2ccc(C3CCCNC3)cc2)c1N
InChIInChI=1S/C22H26FN3/c1-3-15(2)19-10-11-21(23)20(22(19)24)14-26-18-8-6-16(7-9-18)17-5-4-12-25-13-17/h3,6-11,14,17,25H,4-5,12-13,24H2,1-2H3/b15-3+,26-14+
InChIKeyLIZXEXNOYIGCJK-IMXIQWNVSA-N
XLogP5.05
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline?
The IUPAC name of 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline (CID 146557047) is 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline.
What is the SMILES notation for 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline?
The canonical SMILES for 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline is C/C=C(\C)c1ccc(F)c(/C=N/c2ccc(C3CCCNC3)cc2)c1N.
What is the InChIKey of 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline?
The InChIKey is LIZXEXNOYIGCJK-IMXIQWNVSA-N. The full InChI is InChI=1S/C22H26FN3/c1-3-15(2)19-10-11-21(23)20(22(19)24)14-26-18-8-6-16(7-9-18)17-5-4-12-25-13-17/h3,6-11,14,17,25H,4-5,12-13,24H2,1-2H3/b15-3+,26-14+.
What are the key properties of 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline?
6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline has a molecular weight of 351.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline is sourced from PubChem (CID 146557047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).