N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide

C26H25FN4O — CID 54201843

IUPACN-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide
SMILESCc1ccccc1C(=N/C(=N/c1ccccc1)N1CCC(=O)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C26H25FN4O/c1-19-7-5-6-10-24(19)25(28-22-13-11-20(27)12-14-22)30-26(29-21-8-3-2-4-9-21)31-17-15-23(32)16-18-31/h2-14H,15-18H2,1H3,(H,28,29,30)
InChIKeyPPUKATKWSZHVQS-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.35
Rot. Bonds3

About N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide

N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide (PubChem CID 54201843) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide
PubChem CID54201843
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC NameN-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide
SMILESCc1ccccc1C(=N/C(=N/c1ccccc1)N1CCC(=O)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C26H25FN4O/c1-19-7-5-6-10-24(19)25(28-22-13-11-20(27)12-14-22)30-26(29-21-8-3-2-4-9-21)31-17-15-23(32)16-18-31/h2-14H,15-18H2,1H3,(H,28,29,30)
InChIKeyPPUKATKWSZHVQS-UHFFFAOYSA-N
XLogP5.35
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-phenyloxazinane-2-carboximidamide
CID 54033319
(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide
CID 87976890
N-[anilino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 54284526
(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide
CID 22388695
(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
1-(4-fluorophenyl)-3-[(3R)-1-(2-methylbenzoyl)pyrrolidin-3-yl]urea
CID 95288232
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
N-(4-fluorophenyl)-2-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30737327
N-(4-fluorophenyl)-3-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 75401002
(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide
CID 22388612

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide?
The IUPAC name of N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide (CID 54201843) is N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide?
The canonical SMILES for N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide is Cc1ccccc1C(=N/C(=N/c1ccccc1)N1CCC(=O)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide?
The InChIKey is PPUKATKWSZHVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-19-7-5-6-10-24(19)25(28-22-13-11-20(27)12-14-22)30-26(29-21-8-3-2-4-9-21)31-17-15-23(32)16-18-31/h2-14H,15-18H2,1H3,(H,28,29,30).
What are the key properties of N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide?
N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide has a molecular weight of 428.51 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 54201843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).