(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide

C28H32FN5 — CID 22388621

IUPAC(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1/C(=N\C(=N\c1ccc(N)cc1)N1CCCCC1C)Nc1ccc(F)cc1
InChIInChI=1S/C28H32FN5/c1-19-7-6-8-20(2)26(19)27(31-24-14-10-22(29)11-15-24)33-28(34-18-5-4-9-21(34)3)32-25-16-12-23(30)13-17-25/h6-8,10-17,21H,4-5,9,18,30H2,1-3H3,(H,31,32,33)
InChIKeyABULFGWXPKGNEP-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.45
Rot. Bonds3

About (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide

(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide (PubChem CID 22388621) has the molecular formula C28H32FN5 and a molecular weight of 457.60 g/mol. Its IUPAC name is (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
PubChem CID22388621
Molecular FormulaC28H32FN5
Molecular Weight457.60 g/mol
Exact Mass457.26
IUPAC Name(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1/C(=N\C(=N\c1ccc(N)cc1)N1CCCCC1C)Nc1ccc(F)cc1
InChIInChI=1S/C28H32FN5/c1-19-7-6-8-20(2)26(19)27(31-24-14-10-22(29)11-15-24)33-28(34-18-5-4-9-21(34)3)32-25-16-12-23(30)13-17-25/h6-8,10-17,21H,4-5,9,18,30H2,1-3H3,(H,31,32,33)
InChIKeyABULFGWXPKGNEP-UHFFFAOYSA-N
XLogP6.45
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)-2-methylpiperidine-1-carboximidamide
CID 22388606
N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
CID 54421533
(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide
CID 22388612
(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide
CID 22388695
N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide
CID 22388644
(2R)-N-(4-fluorophenyl)-2-methylpyrrolidine-1-carboxamide
CID 90883663
N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide
CID 54201843
(NZ)-N-[anilino-(2-methylphenyl)methylidene]-N'-phenylpyrrolidine-1-carboximidamide
CID 22388670
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
3-amino-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119712991
N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
CID 134091927

Frequently Asked Questions

What is the IUPAC name of (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide?
The IUPAC name of (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide (CID 22388621) is (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide is Cc1cccc(C)c1/C(=N\C(=N\c1ccc(N)cc1)N1CCCCC1C)Nc1ccc(F)cc1.
What is the InChIKey of (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide?
The InChIKey is ABULFGWXPKGNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5/c1-19-7-6-8-20(2)26(19)27(31-24-14-10-22(29)11-15-24)33-28(34-18-5-4-9-21(34)3)32-25-16-12-23(30)13-17-25/h6-8,10-17,21H,4-5,9,18,30H2,1-3H3,(H,31,32,33).
What are the key properties of (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide?
(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide has a molecular weight of 457.60 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 22388621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).