(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C17H27ClIN3O — CID 111550925

IUPAC(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H26ClN3O.HI/c1-4-19-16(21-10-9-15(22)11-21)20-12-17(2,3)13-5-7-14(18)8-6-13;/h5-8,15,22H,4,9-12H2,1-3H3,(H,19,20);1H/t15-;/m1./s1
InChIKeyHYUXEWWJHYPHGF-XFULWGLBSA-N
MW451.78 g/mol
LogP3.27
Rot. Bonds4

About (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550925) has the molecular formula C17H27ClIN3O and a molecular weight of 451.78 g/mol. Its IUPAC name is (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550925
Molecular FormulaC17H27ClIN3O
Molecular Weight451.78 g/mol
Exact Mass451.09
IUPAC Name(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H26ClN3O.HI/c1-4-19-16(21-10-9-15(22)11-21)20-12-17(2,3)13-5-7-14(18)8-6-13;/h5-8,15,22H,4,9-12H2,1-3H3,(H,19,20);1H/t15-;/m1./s1
InChIKeyHYUXEWWJHYPHGF-XFULWGLBSA-N
XLogP3.27
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.78
LogP ≤ 53.27
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

(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551235
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide
CID 111551236
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748134
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743144
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743145
(3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111551181
(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550693
N-ethyl-N'-[2-methyl-2-(4-methylphenyl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725947
N-ethyl-N'-[2-methyl-2-(4-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740695
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
4-ethoxy-N-ethyl-N'-(2-methyl-2-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111958732

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111550925) is (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HYUXEWWJHYPHGF-XFULWGLBSA-N. The full InChI is InChI=1S/C17H26ClN3O.HI/c1-4-19-16(21-10-9-15(22)11-21)20-12-17(2,3)13-5-7-14(18)8-6-13;/h5-8,15,22H,4,9-12H2,1-3H3,(H,19,20);1H/t15-;/m1./s1.
What are the key properties of (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 451.78 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).