N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide

C19H32IN3O — CID 109453173

IUPACN-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C19H31N3O.HI/c1-6-20-17(22-14-18(2,3)19(22,4)5)21-13-16(23)12-15-10-8-7-9-11-15;/h7-11,16,23H,6,12-14H2,1-5H3,(H,20,21);1H
InChIKeyXOLXHDAHQASTSC-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.29
Rot. Bonds5

About N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide

N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109453173) has the molecular formula C19H32IN3O and a molecular weight of 445.39 g/mol. Its IUPAC name is N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109453173
Molecular FormulaC19H32IN3O
Molecular Weight445.39 g/mol
Exact Mass445.16
IUPAC NameN-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C19H31N3O.HI/c1-6-20-17(22-14-18(2,3)19(22,4)5)21-13-16(23)12-15-10-8-7-9-11-15;/h7-11,16,23H,6,12-14H2,1-5H3,(H,20,21);1H
InChIKeyXOLXHDAHQASTSC-UHFFFAOYSA-N
XLogP3.29
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452122
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453187
N-ethyl-2,2,3,3-tetramethyl-N'-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)azetidine-1-carboximidamide;hydroiodide
CID 109452810
2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 109453473
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109452851
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454002
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109453102
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfanylpropyl)azetidine-1-carboximidamide
CID 109453088
N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
N-ethyl-2,2,3,3-tetramethyl-N'-(thiophen-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide
CID 109453529
N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
CID 109452391

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide (CID 109453173) is N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)Cc1ccccc1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is XOLXHDAHQASTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.HI/c1-6-20-17(22-14-18(2,3)19(22,4)5)21-13-16(23)12-15-10-8-7-9-11-15;/h7-11,16,23H,6,12-14H2,1-5H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).