N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide

C22H25FN4O — CID 57467484

IUPACN-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide
SMILESCC(C)(Oc1ccccc1F)/C(=N/C1C2CC3CC1CC(C#N)(C3)C2)NC#N
InChIInChI=1S/C22H25FN4O/c1-21(2,28-18-6-4-3-5-17(18)23)20(26-13-25)27-19-15-7-14-8-16(19)11-22(9-14,10-15)12-24/h3-6,14-16,19H,7-11H2,1-2H3,(H,26,27)
InChIKeyBGZGAZCNJPUURN-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.17
Rot. Bonds4

About N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide

N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide (PubChem CID 57467484) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide.

Molecular Properties

Compound NameN-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide
PubChem CID57467484
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC NameN-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide
SMILESCC(C)(Oc1ccccc1F)/C(=N/C1C2CC3CC1CC(C#N)(C3)C2)NC#N
InChIInChI=1S/C22H25FN4O/c1-21(2,28-18-6-4-3-5-17(18)23)20(26-13-25)27-19-15-7-14-8-16(19)11-22(9-14,10-15)12-24/h3-6,14-16,19H,7-11H2,1-2H3,(H,26,27)
InChIKeyBGZGAZCNJPUURN-UHFFFAOYSA-N
XLogP4.17
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide?
The IUPAC name of N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide (CID 57467484) is N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide.
What is the SMILES notation for N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide?
The canonical SMILES for N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide is CC(C)(Oc1ccccc1F)/C(=N/C1C2CC3CC1CC(C#N)(C3)C2)NC#N.
What is the InChIKey of N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide?
The InChIKey is BGZGAZCNJPUURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-21(2,28-18-6-4-3-5-17(18)23)20(26-13-25)27-19-15-7-14-8-16(19)11-22(9-14,10-15)12-24/h3-6,14-16,19H,7-11H2,1-2H3,(H,26,27).
What are the key properties of N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide?
N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide has a molecular weight of 380.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide is sourced from PubChem (CID 57467484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).