(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide

C15H22FN3O2 — CID 111550610

IUPAC(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc(F)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C15H22FN3O2/c1-2-17-15(19-8-6-13(20)11-19)18-7-9-21-14-5-3-4-12(16)10-14/h3-5,10,13,20H,2,6-9,11H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyKVGPWIAYSVQEFG-CYBMUJFWSA-N
MW295.36 g/mol
LogP1.24
Rot. Bonds5

About (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550610) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550610
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc(F)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C15H22FN3O2/c1-2-17-15(19-8-6-13(20)11-19)18-7-9-21-14-5-3-4-12(16)10-14/h3-5,10,13,20H,2,6-9,11H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyKVGPWIAYSVQEFG-CYBMUJFWSA-N
XLogP1.24
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.24
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'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320
(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550693
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
(3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551390
3-(3-fluorophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916919
4-ethoxy-N-ethyl-N'-[2-(3-methoxyphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959158
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(3-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111745721
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958879
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
N-[3-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethoxy]phenyl]acetamide
CID 111211101
N'-[2-(3-chlorophenoxy)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955652

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide (CID 111550610) is (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CCOc1cccc(F)c1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is KVGPWIAYSVQEFG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-2-17-15(19-8-6-13(20)11-19)18-7-9-21-14-5-3-4-12(16)10-14/h3-5,10,13,20H,2,6-9,11H2,1H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 295.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).