N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide

C23H27FN6 — CID 141390751

IUPACN'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide
SMILESCC(C)CC1CN(c2cnc3ccccc3n2)CCN1/C(N)=N/c1ccccc1F
InChIInChI=1S/C23H27FN6/c1-16(2)13-17-15-29(22-14-26-20-9-5-6-10-21(20)27-22)11-12-30(17)23(25)28-19-8-4-3-7-18(19)24/h3-10,14,16-17H,11-13,15H2,1-2H3,(H2,25,28)
InChIKeyNWHBFHYLBLCIEB-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.95
Rot. Bonds4

About N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide

N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide (PubChem CID 141390751) has the molecular formula C23H27FN6 and a molecular weight of 406.51 g/mol. Its IUPAC name is N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide
PubChem CID141390751
Molecular FormulaC23H27FN6
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC NameN'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide
SMILESCC(C)CC1CN(c2cnc3ccccc3n2)CCN1/C(N)=N/c1ccccc1F
InChIInChI=1S/C23H27FN6/c1-16(2)13-17-15-29(22-14-26-20-9-5-6-10-21(20)27-22)11-12-30(17)23(25)28-19-8-4-3-7-18(19)24/h3-10,14,16-17H,11-13,15H2,1-2H3,(H2,25,28)
InChIKeyNWHBFHYLBLCIEB-UHFFFAOYSA-N
XLogP3.95
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide (CID 141390751) is N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide is CC(C)CC1CN(c2cnc3ccccc3n2)CCN1/C(N)=N/c1ccccc1F.
What is the InChIKey of N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The InChIKey is NWHBFHYLBLCIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6/c1-16(2)13-17-15-29(22-14-26-20-9-5-6-10-21(20)27-22)11-12-30(17)23(25)28-19-8-4-3-7-18(19)24/h3-10,14,16-17H,11-13,15H2,1-2H3,(H2,25,28).
What are the key properties of N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide has a molecular weight of 406.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 141390751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).