N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide

C17H20FN7 — CID 141390747

IUPACN'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCC(C)C1CN(c2cnc3cc(F)ccc3n2)CCN1/C(N)=N/C#N
InChIInChI=1S/C17H20FN7/c1-11(2)15-9-24(5-6-25(15)17(20)22-10-19)16-8-21-14-7-12(18)3-4-13(14)23-16/h3-4,7-8,11,15H,5-6,9H2,1-2H3,(H2,20,22)
InChIKeyVKBLRKUPTMCLPZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.71
Rot. Bonds2

About N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide

N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 141390747) has the molecular formula C17H20FN7 and a molecular weight of 341.39 g/mol. Its IUPAC name is N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide
PubChem CID141390747
Molecular FormulaC17H20FN7
Molecular Weight341.39 g/mol
Exact Mass341.18
IUPAC NameN'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCC(C)C1CN(c2cnc3cc(F)ccc3n2)CCN1/C(N)=N/C#N
InChIInChI=1S/C17H20FN7/c1-11(2)15-9-24(5-6-25(15)17(20)22-10-19)16-8-21-14-7-12(18)3-4-13(14)23-16/h3-4,7-8,11,15H,5-6,9H2,1-2H3,(H2,20,22)
InChIKeyVKBLRKUPTMCLPZ-UHFFFAOYSA-N
XLogP1.71
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide (CID 141390747) is N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide is CC(C)C1CN(c2cnc3cc(F)ccc3n2)CCN1/C(N)=N/C#N.
What is the InChIKey of N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is VKBLRKUPTMCLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7/c1-11(2)15-9-24(5-6-25(15)17(20)22-10-19)16-8-21-14-7-12(18)3-4-13(14)23-16/h3-4,7-8,11,15H,5-6,9H2,1-2H3,(H2,20,22).
What are the key properties of N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide?
N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 341.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-4-(6-fluoroquinoxalin-2-yl)-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 141390747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).