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

C20H25FN3O+ — CID 9076321

IUPAC4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
SMILESCOc1ccc(/C(C)=N\Nc2ccc(F)cc2)cc1C[NH+]1CCCC1
InChIInChI=1S/C20H24FN3O/c1-15(22-23-19-8-6-18(21)7-9-19)16-5-10-20(25-2)17(13-16)14-24-11-3-4-12-24/h5-10,13,23H,3-4,11-12,14H2,1-2H3/p+1/b22-15-
InChIKeyHKRDUDNEUMYCCO-JCMHNJIXSA-O
MW342.44 g/mol
LogP2.85
Rot. Bonds6

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

4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline (PubChem CID 9076321) has the molecular formula C20H25FN3O+ and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
PubChem CID9076321
Molecular FormulaC20H25FN3O+
Molecular Weight342.44 g/mol
Exact Mass342.20
IUPAC Name4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
SMILESCOc1ccc(/C(C)=N\Nc2ccc(F)cc2)cc1C[NH+]1CCCC1
InChIInChI=1S/C20H24FN3O/c1-15(22-23-19-8-6-18(21)7-9-19)16-5-10-20(25-2)17(13-16)14-24-11-3-4-12-24/h5-10,13,23H,3-4,11-12,14H2,1-2H3/p+1/b22-15-
InChIKeyHKRDUDNEUMYCCO-JCMHNJIXSA-O
XLogP2.85
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.85
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-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076317
4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol
CID 135588243
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-(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
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-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline?
The IUPAC name of 4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline (CID 9076321) is 4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline.
What is the SMILES notation for 4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline?
The canonical SMILES for 4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline is COc1ccc(/C(C)=N\Nc2ccc(F)cc2)cc1C[NH+]1CCCC1.
What is the InChIKey of 4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline?
The InChIKey is HKRDUDNEUMYCCO-JCMHNJIXSA-O. The full InChI is InChI=1S/C20H24FN3O/c1-15(22-23-19-8-6-18(21)7-9-19)16-5-10-20(25-2)17(13-16)14-24-11-3-4-12-24/h5-10,13,23H,3-4,11-12,14H2,1-2H3/p+1/b22-15-.
What are the key properties of 4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline?
4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline has a molecular weight of 342.44 g/mol, XLogP of 2.85, 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-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline is sourced from PubChem (CID 9076321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).