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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Related Compounds

(3R,3'R)-1'-benzyl-3'-ethenyl-5-fluorospiro[indole-3,4'-piperidine]
CID 135066726
4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N-[(E)-phenylmethylidene]aniline
CID 3468086
2-[2-(2,6-Dimethylphenylamino)phenylmethyleneamino]-1,3-diisopropylbenzene
CID 59974921
N-[2-(benzenecarboximidoyl)-4-fluorophenyl]-1-methylpiperidin-4-amine
CID 13431727
[7-ethyl-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine
CID 20464501
N-benzyl-3-fluoro-2-({[phenylmethyl]imino}methyl)aniline
CID 22012607
4-(1-Propyl-piperidin-4-yl)-2-trifluoromethyl-phenylamine
CID 22345206
2-methyl-4-(2-phenyl-4-trifluoromethyl-3,4-dihydro-2H-pyrrol-4-yl)aniline
CID 23074880
6-fluoro-3-[1-(3-phenylbutyl)piperidin-4-yl]-3H-indole
CID 23592231
3-(4-Fluorophenyl)-6-methyl-1,2,3,4-tetrahydroquinoline
CID 24267039
2-[1-(4-Fluorophenyl)-2-piperazin-1-ylethyl]aniline
CID 53748938
1-[4-(4-Fluorophenyl)-2-methylphenyl]piperazine
CID 54506709

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).