N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide

C28H30F2N4 — CID 22388673

IUPACN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1C(=N/c1ccc(F)cc1)/N=C(\Nc1cccc(F)c1)N1CCCCC1C
InChIInChI=1S/C28H30F2N4/c1-19-8-6-9-20(2)26(19)27(31-24-15-13-22(29)14-16-24)33-28(34-17-5-4-10-21(34)3)32-25-12-7-11-23(30)18-25/h6-9,11-16,18,21H,4-5,10,17H2,1-3H3,(H,31,32,33)
InChIKeyOJPQYONGLCVPKG-UHFFFAOYSA-N
MW460.57 g/mol
LogP7.00
Rot. Bonds3

About N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide

N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide (PubChem CID 22388673) has the molecular formula C28H30F2N4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
PubChem CID22388673
Molecular FormulaC28H30F2N4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1C(=N/c1ccc(F)cc1)/N=C(\Nc1cccc(F)c1)N1CCCCC1C
InChIInChI=1S/C28H30F2N4/c1-19-8-6-9-20(2)26(19)27(31-24-15-13-22(29)14-16-24)33-28(34-17-5-4-10-21(34)3)32-25-12-7-11-23(30)18-25/h6-9,11-16,18,21H,4-5,10,17H2,1-3H3,(H,31,32,33)
InChIKeyOJPQYONGLCVPKG-UHFFFAOYSA-N
XLogP7.00
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 57.00
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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Frequently Asked Questions

What is the IUPAC name of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide (CID 22388673) is N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide is Cc1cccc(C)c1C(=N/c1ccc(F)cc1)/N=C(\Nc1cccc(F)c1)N1CCCCC1C.
What is the InChIKey of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide?
The InChIKey is OJPQYONGLCVPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4/c1-19-8-6-9-20(2)26(19)27(31-24-15-13-22(29)14-16-24)33-28(34-17-5-4-10-21(34)3)32-25-12-7-11-23(30)18-25/h6-9,11-16,18,21H,4-5,10,17H2,1-3H3,(H,31,32,33).
What are the key properties of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide?
N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide has a molecular weight of 460.57 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 22388673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).