(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide

C18H29N3O2 — CID 111550220

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H29N3O2/c1-3-19-18(21-12-10-17(22)14-21)20-11-7-13-23-15(2)16-8-5-4-6-9-16/h4-6,8-9,15,17,22H,3,7,10-14H2,1-2H3,(H,19,20)/t15?,17-/m1/s1
InChIKeyCRWXVVICDQZJHT-OMOCHNIRSA-N
MW319.45 g/mol
LogP2.19
Rot. Bonds7

About (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide

(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111550220) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
PubChem CID111550220
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H29N3O2/c1-3-19-18(21-12-10-17(22)14-21)20-11-7-13-23-15(2)16-8-5-4-6-9-16/h4-6,8-9,15,17,22H,3,7,10-14H2,1-2H3,(H,19,20)/t15?,17-/m1/s1
InChIKeyCRWXVVICDQZJHT-OMOCHNIRSA-N
XLogP2.19
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111551447
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(1-phenylethoxy)propyl]piperidine-1-carboximidamide
CID 109449485
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]pyrrolidine-1-carboximidamide
CID 111550656
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
(3R)-N-ethyl-3-hydroxy-N'-(5-methoxypentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550087
(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550409
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549797
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115
(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-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide (CID 111550220) is (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCOC(C)c1ccccc1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is CRWXVVICDQZJHT-OMOCHNIRSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-19-18(21-12-10-17(22)14-21)20-11-7-13-23-15(2)16-8-5-4-6-9-16/h4-6,8-9,15,17,22H,3,7,10-14H2,1-2H3,(H,19,20)/t15?,17-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).