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

C12H13ClFN5O2 — CID 89342628

IUPACN'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCCO
InChIInChI=1S/C12H13ClFN5O2/c13-8-5-7(1-2-9(8)14)17-12(15)11-10(18-21-19-11)6-16-3-4-20/h1-2,5,16,20H,3-4,6H2,(H2,15,17)
InChIKeyOGOSUBUZZKEGMJ-UHFFFAOYSA-N
MW313.72 g/mol
LogP0.98
Rot. Bonds6

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

N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89342628) has the molecular formula C12H13ClFN5O2 and a molecular weight of 313.72 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID89342628
Molecular FormulaC12H13ClFN5O2
Molecular Weight313.72 g/mol
Exact Mass313.07
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCCO
InChIInChI=1S/C12H13ClFN5O2/c13-8-5-7(1-2-9(8)14)17-12(15)11-10(18-21-19-11)6-16-3-4-20/h1-2,5,16,20H,3-4,6H2,(H2,15,17)
InChIKeyOGOSUBUZZKEGMJ-UHFFFAOYSA-N
XLogP0.98
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342375
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342234
N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 89342612
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581924
N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342303
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342805
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135693453
5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89342668
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869107
N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342625
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 139521175

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 89342628) is N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCCO.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OGOSUBUZZKEGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN5O2/c13-8-5-7(1-2-9(8)14)17-12(15)11-10(18-21-19-11)6-16-3-4-20/h1-2,5,16,20H,3-4,6H2,(H2,15,17).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 313.72 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89342628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).