N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide

C19H26ClFN6O — CID 89342375

IUPACN'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(C)(CNCc1nonc1/C(N)=N/c1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C19H26ClFN6O/c1-19(2,27-8-4-3-5-9-27)12-23-11-16-17(26-28-25-16)18(22)24-13-6-7-15(21)14(20)10-13/h6-7,10,23H,3-5,8-9,11-12H2,1-2H3,(H2,22,24)
InChIKeyGGUMFVPYZZGEKG-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.25
Rot. Bonds7

About N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89342375) has the molecular formula C19H26ClFN6O and a molecular weight of 408.91 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID89342375
Molecular FormulaC19H26ClFN6O
Molecular Weight408.91 g/mol
Exact Mass408.18
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(C)(CNCc1nonc1/C(N)=N/c1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C19H26ClFN6O/c1-19(2,27-8-4-3-5-9-27)12-23-11-16-17(26-28-25-16)18(22)24-13-6-7-15(21)14(20)10-13/h6-7,10,23H,3-5,8-9,11-12H2,1-2H3,(H2,22,24)
InChIKeyGGUMFVPYZZGEKG-UHFFFAOYSA-N
XLogP3.25
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 89342375) is N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide is CC(C)(CNCc1nonc1/C(N)=N/c1ccc(F)c(Cl)c1)N1CCCCC1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is GGUMFVPYZZGEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN6O/c1-19(2,27-8-4-3-5-9-27)12-23-11-16-17(26-28-25-16)18(22)24-13-6-7-15(21)14(20)10-13/h6-7,10,23H,3-5,8-9,11-12H2,1-2H3,(H2,22,24).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 408.91 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89342375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).