(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide

C26H26F2N4O — CID 22388695

IUPAC(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide
SMILESCc1cccc(C)c1/C(=N/C(=N/c1ccc(F)cc1)N1CCCCO1)Nc1ccc(F)cc1
InChIInChI=1S/C26H26F2N4O/c1-18-6-5-7-19(2)24(18)25(29-22-12-8-20(27)9-13-22)31-26(32-16-3-4-17-33-32)30-23-14-10-21(28)11-15-23/h5-15H,3-4,16-17H2,1-2H3,(H,29,30,31)
InChIKeyQOHPMFHDNRTXHP-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.16
Rot. Bonds3

About (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide

(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide (PubChem CID 22388695) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide.

Molecular Properties

Compound Name(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide
PubChem CID22388695
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide
SMILESCc1cccc(C)c1/C(=N/C(=N/c1ccc(F)cc1)N1CCCCO1)Nc1ccc(F)cc1
InChIInChI=1S/C26H26F2N4O/c1-18-6-5-7-19(2)24(18)25(29-22-12-8-20(27)9-13-22)31-26(32-16-3-4-17-33-32)30-23-14-10-21(28)11-15-23/h5-15H,3-4,16-17H2,1-2H3,(H,29,30,31)
InChIKeyQOHPMFHDNRTXHP-UHFFFAOYSA-N
XLogP6.16
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.16
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-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
N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
CID 54421533
(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide
CID 87976890
N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide
CID 54201843
(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide
CID 22388612
N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide
CID 22388644
3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide
CID 627777
N'-(4-methylphenyl)-N-phenylpiperidine-1-carboximidamide
CID 138974908
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
2-N-(2,3-dimethylphenyl)-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3219650

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide?
The IUPAC name of (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide (CID 22388695) is (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide.
What is the SMILES notation for (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide?
The canonical SMILES for (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide is Cc1cccc(C)c1/C(=N/C(=N/c1ccc(F)cc1)N1CCCCO1)Nc1ccc(F)cc1.
What is the InChIKey of (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide?
The InChIKey is QOHPMFHDNRTXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O/c1-18-6-5-7-19(2)24(18)25(29-22-12-8-20(27)9-13-22)31-26(32-16-3-4-17-33-32)30-23-14-10-21(28)11-15-23/h5-15H,3-4,16-17H2,1-2H3,(H,29,30,31).
What are the key properties of (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide?
(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide has a molecular weight of 448.52 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide is sourced from PubChem (CID 22388695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).