(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide

C17H28IN3O — CID 111551447

IUPAC(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(C)c1ccccc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(20-12-10-16(21)13-20)19-11-9-14(2)15-7-5-4-6-8-15;/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,18,19);1H/t14?,16-;/m1./s1
InChIKeyLNVKZXJOEKADBA-BXWZNKKMSA-N
MW417.34 g/mol
LogP2.83
Rot. Bonds5

About (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111551447) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111551447
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(C)c1ccccc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(20-12-10-16(21)13-20)19-11-9-14(2)15-7-5-4-6-8-15;/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,18,19);1H/t14?,16-;/m1./s1
InChIKeyLNVKZXJOEKADBA-BXWZNKKMSA-N
XLogP2.83
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.83
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'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
4-ethoxy-N-ethyl-N'-(3-phenylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111958824
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111550220
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550409
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]pyrrolidine-1-carboximidamide
CID 111550656
N-ethyl-3-(methoxymethyl)-N'-(2-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735704
(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550863
(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549989
(3R)-N-ethyl-3-hydroxy-N'-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550201
(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550159

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111551447) is (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(C)c1ccccc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LNVKZXJOEKADBA-BXWZNKKMSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-18-17(20-12-10-16(21)13-20)19-11-9-14(2)15-7-5-4-6-8-15;/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,18,19);1H/t14?,16-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111551447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).