(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide

C26H25F3N4 — CID 87976890

IUPAC(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide
SMILESFc1ccc(N/C(=N\C(=N/c2ccccc2)N2CCCCCC2)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H25F3N4/c27-19-13-15-21(16-14-19)30-25(24-22(28)11-8-12-23(24)29)32-26(31-20-9-4-3-5-10-20)33-17-6-1-2-7-18-33/h3-5,8-16H,1-2,6-7,17-18H2,(H,30,31,32)
InChIKeyLQFSQLYECZJNBE-UHFFFAOYSA-N
MW450.51 g/mol
LogP6.53
Rot. Bonds3

About (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide

(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide (PubChem CID 87976890) has the molecular formula C26H25F3N4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide.

Molecular Properties

Compound Name(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide
PubChem CID87976890
Molecular FormulaC26H25F3N4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide
SMILESFc1ccc(N/C(=N\C(=N/c2ccccc2)N2CCCCCC2)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H25F3N4/c27-19-13-15-21(16-14-19)30-25(24-22(28)11-8-12-23(24)29)32-26(31-20-9-4-3-5-10-20)33-17-6-1-2-7-18-33/h3-5,8-16H,1-2,6-7,17-18H2,(H,30,31,32)
InChIKeyLQFSQLYECZJNBE-UHFFFAOYSA-N
XLogP6.53
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.53
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

N-[anilino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 54284526
(NZ)-N-[anilino-(2-methylphenyl)methylidene]-N'-phenylpyrrolidine-1-carboximidamide
CID 22388670
N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide
CID 54036187
N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-4-oxo-N'-phenylpiperidine-1-carboximidamide
CID 54201843
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
(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
N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-phenyloxazinane-2-carboximidamide
CID 54033319
(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
CID 22388621
(NZ)-N-[amino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 23459662
(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide
CID 22388612
N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
CID 54421533

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide?
The IUPAC name of (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide (CID 87976890) is (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide.
What is the SMILES notation for (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide?
The canonical SMILES for (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide is Fc1ccc(N/C(=N\C(=N/c2ccccc2)N2CCCCCC2)c2c(F)cccc2F)cc1.
What is the InChIKey of (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide?
The InChIKey is LQFSQLYECZJNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4/c27-19-13-15-21(16-14-19)30-25(24-22(28)11-8-12-23(24)29)32-26(31-20-9-4-3-5-10-20)33-17-6-1-2-7-18-33/h3-5,8-16H,1-2,6-7,17-18H2,(H,30,31,32).
What are the key properties of (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide?
(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide has a molecular weight of 450.51 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide is sourced from PubChem (CID 87976890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).