4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C18H18BrFN6O2 — CID 136600077

IUPAC4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCN(CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)Cc1ccccc1
InChIInChI=1S/C18H18BrFN6O2/c1-26(10-12-5-3-2-4-6-12)11-21-17-16(24-28-25-17)18(23-27)22-13-7-8-15(20)14(19)9-13/h2-9,27H,10-11H2,1H3,(H,21,25)(H,22,23)
InChIKeyNAQXMRSFZCYIKZ-UHFFFAOYSA-N
MW449.28 g/mol
LogP3.53
Rot. Bonds7

About 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 136600077) has the molecular formula C18H18BrFN6O2 and a molecular weight of 449.28 g/mol. Its IUPAC name is 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID136600077
Molecular FormulaC18H18BrFN6O2
Molecular Weight449.28 g/mol
Exact Mass448.07
IUPAC Name4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCN(CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)Cc1ccccc1
InChIInChI=1S/C18H18BrFN6O2/c1-26(10-12-5-3-2-4-6-12)11-21-17-16(24-28-25-17)18(23-27)22-13-7-8-15(20)14(19)9-13/h2-9,27H,10-11H2,1H3,(H,21,25)(H,22,23)
InChIKeyNAQXMRSFZCYIKZ-UHFFFAOYSA-N
XLogP3.53
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 136600077) is 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CN(CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)Cc1ccccc1.
What is the InChIKey of 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NAQXMRSFZCYIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN6O2/c1-26(10-12-5-3-2-4-6-12)11-21-17-16(24-28-25-17)18(23-27)22-13-7-8-15(20)14(19)9-13/h2-9,27H,10-11H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 449.28 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 136600077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).