N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide

C33H43BrClF3N6O3 — CID 157202241

IUPACN'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide
SMILESC/C(N)=N\Cc1ccc(OCC[18F])c(Br)c1.C/C(N)=N\Cc1ccc(OCC[18F])c(Cl)c1.C/C(N)=N\Cc1ccc(OCC[18F])cc1
InChIInChI=1S/C11H14BrFN2O.C11H14ClFN2O.C11H15FN2O/c2*1-8(14)15-7-9-2-3-11(10(12)6-9)16-5-4-13;1-9(13)14-8-10-2-4-11(5-3-10)15-7-6-12/h2*2-3,6H,4-5,7H2,1H3,(H2,14,15);2-5H,6-8H2,1H3,(H2,13,14)/i2*13-1;12-1
InChIKeyAQXUZLBVXJMWHD-BJAVIUKISA-N
MW741.11 g/mol
LogP7.15
Rot. Bonds15

About N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide

N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide (PubChem CID 157202241) has the molecular formula C33H43BrClF3N6O3 and a molecular weight of 741.11 g/mol. Its IUPAC name is N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide
PubChem CID157202241
Molecular FormulaC33H43BrClF3N6O3
Molecular Weight741.11 g/mol
Exact Mass739.23
IUPAC NameN'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide
SMILESC/C(N)=N\Cc1ccc(OCC[18F])c(Br)c1.C/C(N)=N\Cc1ccc(OCC[18F])c(Cl)c1.C/C(N)=N\Cc1ccc(OCC[18F])cc1
InChIInChI=1S/C11H14BrFN2O.C11H14ClFN2O.C11H15FN2O/c2*1-8(14)15-7-9-2-3-11(10(12)6-9)16-5-4-13;1-9(13)14-8-10-2-4-11(5-3-10)15-7-6-12/h2*2-3,6H,4-5,7H2,1H3,(H2,14,15);2-5H,6-8H2,1H3,(H2,13,14)/i2*13-1;12-1
InChIKeyAQXUZLBVXJMWHD-BJAVIUKISA-N
XLogP7.15
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.11
LogP ≤ 57.15
H-Bond Donors ≤ 53
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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Related Compounds

N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
CID 59470535
2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
CID 138502564
1-[3-bromo-4-(2-fluoroethoxy)phenyl]propan-2-amine
CID 80696097
2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
CID 139542544
2-[[4-(2-fluoroethoxy)-3-iodophenyl]methyl]guanidine
CID 71510557
[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 104706837
[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 20992565
[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43531037
2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11957305
2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114476300

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide?
The IUPAC name of N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide (CID 157202241) is N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide.
What is the SMILES notation for N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide?
The canonical SMILES for N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide is C/C(N)=N\Cc1ccc(OCC[18F])c(Br)c1.C/C(N)=N\Cc1ccc(OCC[18F])c(Cl)c1.C/C(N)=N\Cc1ccc(OCC[18F])cc1.
What is the InChIKey of N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide?
The InChIKey is AQXUZLBVXJMWHD-BJAVIUKISA-N. The full InChI is InChI=1S/C11H14BrFN2O.C11H14ClFN2O.C11H15FN2O/c2*1-8(14)15-7-9-2-3-11(10(12)6-9)16-5-4-13;1-9(13)14-8-10-2-4-11(5-3-10)15-7-6-12/h2*2-3,6H,4-5,7H2,1H3,(H2,14,15);2-5H,6-8H2,1H3,(H2,13,14)/i2*13-1;12-1.
What are the key properties of N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide?
N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide has a molecular weight of 741.11 g/mol, XLogP of 7.15, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide is sourced from PubChem (CID 157202241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).