N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide

C23H27FN6 — CID 141390773

IUPACN'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide
SMILESCc1ccc(F)cc1/N=C(\N)N1CCN(c2cnc3ccccc3n2)CC1C(C)C
InChIInChI=1S/C23H27FN6/c1-15(2)21-14-29(22-13-26-18-6-4-5-7-19(18)27-22)10-11-30(21)23(25)28-20-12-17(24)9-8-16(20)3/h4-9,12-13,15,21H,10-11,14H2,1-3H3,(H2,25,28)
InChIKeyCTRJVOQMIPFVSX-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.87
Rot. Bonds3

About N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide

N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide (PubChem CID 141390773) has the molecular formula C23H27FN6 and a molecular weight of 406.51 g/mol. Its IUPAC name is N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide
PubChem CID141390773
Molecular FormulaC23H27FN6
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC NameN'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide
SMILESCc1ccc(F)cc1/N=C(\N)N1CCN(c2cnc3ccccc3n2)CC1C(C)C
InChIInChI=1S/C23H27FN6/c1-15(2)21-14-29(22-13-26-18-6-4-5-7-19(18)27-22)10-11-30(21)23(25)28-20-12-17(24)9-8-16(20)3/h4-9,12-13,15,21H,10-11,14H2,1-3H3,(H2,25,28)
InChIKeyCTRJVOQMIPFVSX-UHFFFAOYSA-N
XLogP3.87
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.87
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'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide (CID 141390773) is N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide is Cc1ccc(F)cc1/N=C(\N)N1CCN(c2cnc3ccccc3n2)CC1C(C)C.
What is the InChIKey of N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
The InChIKey is CTRJVOQMIPFVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6/c1-15(2)21-14-29(22-13-26-18-6-4-5-7-19(18)27-22)10-11-30(21)23(25)28-20-12-17(24)9-8-16(20)3/h4-9,12-13,15,21H,10-11,14H2,1-3H3,(H2,25,28).
What are the key properties of N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide?
N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide has a molecular weight of 406.51 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 141390773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).