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

C28H30ClFN4 — CID 54421533

IUPACN'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1C(=N/C(=N/c1ccccc1Cl)N1CCCCC1C)Nc1ccc(F)cc1
InChIInChI=1S/C28H30ClFN4/c1-19-9-8-10-20(2)26(19)27(31-23-16-14-22(30)15-17-23)33-28(34-18-7-6-11-21(34)3)32-25-13-5-4-12-24(25)29/h4-5,8-10,12-17,21H,6-7,11,18H2,1-3H3,(H,31,32,33)
InChIKeyWBDVXLYXRKATEH-UHFFFAOYSA-N
MW477.03 g/mol
LogP7.52
Rot. Bonds3

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

N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide (PubChem CID 54421533) has the molecular formula C28H30ClFN4 and a molecular weight of 477.03 g/mol. Its IUPAC name is N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
PubChem CID54421533
Molecular FormulaC28H30ClFN4
Molecular Weight477.03 g/mol
Exact Mass476.21
IUPAC NameN'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1C(=N/C(=N/c1ccccc1Cl)N1CCCCC1C)Nc1ccc(F)cc1
InChIInChI=1S/C28H30ClFN4/c1-19-9-8-10-20(2)26(19)27(31-23-16-14-22(30)15-17-23)33-28(34-18-7-6-11-21(34)3)32-25-13-5-4-12-24(25)29/h4-5,8-10,12-17,21H,6-7,11,18H2,1-3H3,(H,31,32,33)
InChIKeyWBDVXLYXRKATEH-UHFFFAOYSA-N
XLogP7.52
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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
(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
CID 22388621
(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-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
2-methyl-N-(2-methylphenyl)piperidine-1-carboxamide
CID 6460442
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
2-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 23823514
2-N-(2,3-dimethylphenyl)-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3219650
N-[2-(4-fluorophenyl)propan-2-yl]-2-methylpiperidine-1-carboxamide
CID 110490552

Frequently Asked Questions

What is the IUPAC name of N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide (CID 54421533) is N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide is Cc1cccc(C)c1C(=N/C(=N/c1ccccc1Cl)N1CCCCC1C)Nc1ccc(F)cc1.
What is the InChIKey of N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide?
The InChIKey is WBDVXLYXRKATEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4/c1-19-9-8-10-20(2)26(19)27(31-23-16-14-22(30)15-17-23)33-28(34-18-7-6-11-21(34)3)32-25-13-5-4-12-24(25)29/h4-5,8-10,12-17,21H,6-7,11,18H2,1-3H3,(H,31,32,33).
What are the key properties of N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide?
N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide has a molecular weight of 477.03 g/mol, XLogP of 7.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 54421533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).