4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol

C20H25FN3O+ — CID 135588243

IUPAC4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol
SMILESC/C(=N\Nc1ccc(F)cc1)c1ccc(O)c(C[NH+]2CCCCC2)c1
InChIInChI=1S/C20H24FN3O/c1-15(22-23-19-8-6-18(21)7-9-19)16-5-10-20(25)17(13-16)14-24-11-3-2-4-12-24/h5-10,13,23,25H,2-4,11-12,14H2,1H3/p+1/b22-15+
InChIKeyVFQHJPQSKIYYEI-PXLXIMEGSA-O
MW342.44 g/mol
LogP2.94
Rot. Bonds5

About 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol

4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol (PubChem CID 135588243) has the molecular formula C20H25FN3O+ and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol
PubChem CID135588243
Molecular FormulaC20H25FN3O+
Molecular Weight342.44 g/mol
Exact Mass342.20
IUPAC Name4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol
SMILESC/C(=N\Nc1ccc(F)cc1)c1ccc(O)c(C[NH+]2CCCCC2)c1
InChIInChI=1S/C20H24FN3O/c1-15(22-23-19-8-6-18(21)7-9-19)16-5-10-20(25)17(13-16)14-24-11-3-2-4-12-24/h5-10,13,23,25H,2-4,11-12,14H2,1H3/p+1/b22-15+
InChIKeyVFQHJPQSKIYYEI-PXLXIMEGSA-O
XLogP2.94
TPSA49.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076321
1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 135571744
4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol
CID 135588191
N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]pyridin-2-amine
CID 9121744
2-(azepan-1-ium-1-ylmethyl)-4-phenylphenol
CID 7206941
4-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]benzoate
CID 7761403
3,4-dimethoxy-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]benzamide
CID 9232532
N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-4-fluoroaniline
CID 9076263
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
4-[(2Z)-2-[1-(3-carbamoyl-4-hydroxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 135893773

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol?
The IUPAC name of 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol (CID 135588243) is 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol.
What is the SMILES notation for 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol?
The canonical SMILES for 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol is C/C(=N\Nc1ccc(F)cc1)c1ccc(O)c(C[NH+]2CCCCC2)c1.
What is the InChIKey of 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol?
The InChIKey is VFQHJPQSKIYYEI-PXLXIMEGSA-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)17(13-16)14-24-11-3-2-4-12-24/h5-10,13,23,25H,2-4,11-12,14H2,1H3/p+1/b22-15+.
What are the key properties of 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol?
4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol has a molecular weight of 342.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol is sourced from PubChem (CID 135588243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).