4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline

C21H27FN3O+ — CID 9076317

IUPAC4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
SMILESCOc1ccc(/C(C)=N\Nc2ccc(F)cc2)cc1C[NH+]1CCCCC1
InChIInChI=1S/C21H26FN3O/c1-16(23-24-20-9-7-19(22)8-10-20)17-6-11-21(26-2)18(14-17)15-25-12-4-3-5-13-25/h6-11,14,24H,3-5,12-13,15H2,1-2H3/p+1/b23-16-
InChIKeyBILSAHLUGWMXAO-KQWNVCNZSA-O
MW356.47 g/mol
LogP3.24
Rot. Bonds6

About 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline

4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline (PubChem CID 9076317) has the molecular formula C21H27FN3O+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
PubChem CID9076317
Molecular FormulaC21H27FN3O+
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
SMILESCOc1ccc(/C(C)=N\Nc2ccc(F)cc2)cc1C[NH+]1CCCCC1
InChIInChI=1S/C21H26FN3O/c1-16(23-24-20-9-7-19(22)8-10-20)17-6-11-21(26-2)18(14-17)15-25-12-4-3-5-13-25/h6-11,14,24H,3-5,12-13,15H2,1-2H3/p+1/b23-16-
InChIKeyBILSAHLUGWMXAO-KQWNVCNZSA-O
XLogP3.24
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
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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Related Compounds

4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076321
4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol
CID 135588243
N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]pyridin-2-amine
CID 9121744
(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylidenehydrazine
CID 7250182
3,4-dimethoxy-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]benzamide
CID 9232532
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 9359533
2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide
CID 9315310
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883873
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409316
[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]urea
CID 9017280
3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784883

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline?
The IUPAC name of 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline (CID 9076317) is 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline.
What is the SMILES notation for 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline?
The canonical SMILES for 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline is COc1ccc(/C(C)=N\Nc2ccc(F)cc2)cc1C[NH+]1CCCCC1.
What is the InChIKey of 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline?
The InChIKey is BILSAHLUGWMXAO-KQWNVCNZSA-O. The full InChI is InChI=1S/C21H26FN3O/c1-16(23-24-20-9-7-19(22)8-10-20)17-6-11-21(26-2)18(14-17)15-25-12-4-3-5-13-25/h6-11,14,24H,3-5,12-13,15H2,1-2H3/p+1/b23-16-.
What are the key properties of 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline?
4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline has a molecular weight of 356.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline is sourced from PubChem (CID 9076317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).