N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide

C19H31FIN3O2 — CID 109452122

IUPACN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C19H30FN3O2.HI/c1-6-21-17(23-13-18(2,3)19(23,4)5)22-11-15(24)12-25-16-9-7-14(20)8-10-16;/h7-10,15,24H,6,11-13H2,1-5H3,(H,21,22);1H
InChIKeyFKMYOGRLVXJRNL-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.27
Rot. Bonds6

About N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109452122) has the molecular formula C19H31FIN3O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109452122
Molecular FormulaC19H31FIN3O2
Molecular Weight479.38 g/mol
Exact Mass479.14
IUPAC NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C19H30FN3O2.HI/c1-6-21-17(23-13-18(2,3)19(23,4)5)22-11-15(24)12-25-16-9-7-14(20)8-10-16;/h7-10,15,24H,6,11-13H2,1-5H3,(H,21,22);1H
InChIKeyFKMYOGRLVXJRNL-UHFFFAOYSA-N
XLogP3.27
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453187
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453173
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425799
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide
CID 111992479
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111993110
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454002
N-ethyl-N'-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboximidamide
CID 110955316

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide (CID 109452122) is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is FKMYOGRLVXJRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O2.HI/c1-6-21-17(23-13-18(2,3)19(23,4)5)22-11-15(24)12-25-16-9-7-14(20)8-10-16;/h7-10,15,24H,6,11-13H2,1-5H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 479.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109452122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).