N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide

C18H21FN4 — CID 123701062

IUPACN-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide
SMILESCNC(C#N)=CC(C)=C(C)/C=N/C(C)=N/Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN4/c1-13(9-18(10-20)21-4)14(2)11-22-15(3)23-12-16-5-7-17(19)8-6-16/h5-9,11,21H,12H2,1-4H3/b14-13?,18-9?,22-11+,23-15+
InChIKeyBXUDRHFFXQICJL-OWAYLJGISA-N
MW312.39 g/mol
LogP3.78
Rot. Bonds5

About N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide

N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide (PubChem CID 123701062) has the molecular formula C18H21FN4 and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide.

Molecular Properties

Compound NameN-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide
PubChem CID123701062
Molecular FormulaC18H21FN4
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC NameN-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide
SMILESCNC(C#N)=CC(C)=C(C)/C=N/C(C)=N/Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN4/c1-13(9-18(10-20)21-4)14(2)11-22-15(3)23-12-16-5-7-17(19)8-6-16/h5-9,11,21H,12H2,1-4H3/b14-13?,18-9?,22-11+,23-15+
InChIKeyBXUDRHFFXQICJL-OWAYLJGISA-N
XLogP3.78
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide?
The IUPAC name of N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide (CID 123701062) is N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide.
What is the SMILES notation for N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide?
The canonical SMILES for N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide is CNC(C#N)=CC(C)=C(C)/C=N/C(C)=N/Cc1ccc(F)cc1.
What is the InChIKey of N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide?
The InChIKey is BXUDRHFFXQICJL-OWAYLJGISA-N. The full InChI is InChI=1S/C18H21FN4/c1-13(9-18(10-20)21-4)14(2)11-22-15(3)23-12-16-5-7-17(19)8-6-16/h5-9,11,21H,12H2,1-4H3/b14-13?,18-9?,22-11+,23-15+.
What are the key properties of N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide?
N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide has a molecular weight of 312.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide is sourced from PubChem (CID 123701062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).