(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C17H28FIN4O — CID 111550159

IUPAC(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1ccccc1F)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H27FN4O.HI/c1-3-19-17(22-12-9-14(23)13-22)20-10-6-11-21(2)16-8-5-4-7-15(16)18;/h4-5,7-8,14,23H,3,6,9-13H2,1-2H3,(H,19,20);1H/t14-;/m1./s1
InChIKeyOFSJOKSIWGOSON-PFEQFJNWSA-N
MW450.34 g/mol
LogP2.30
Rot. Bonds6

About (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550159) has the molecular formula C17H28FIN4O and a molecular weight of 450.34 g/mol. Its IUPAC name is (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550159
Molecular FormulaC17H28FIN4O
Molecular Weight450.34 g/mol
Exact Mass450.13
IUPAC Name(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1ccccc1F)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H27FN4O.HI/c1-3-19-17(22-12-9-14(23)13-22)20-10-6-11-21(2)16-8-5-4-7-15(16)18;/h4-5,7-8,14,23H,3,6,9-13H2,1-2H3,(H,19,20);1H/t14-;/m1./s1
InChIKeyOFSJOKSIWGOSON-PFEQFJNWSA-N
XLogP2.30
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]piperidine-1-carboximidamide
CID 111959631
(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550409
ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328517
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115
(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-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111551447
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111550220
3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
CID 111550533

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111550159) is (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(C)c1ccccc1F)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OFSJOKSIWGOSON-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H27FN4O.HI/c1-3-19-17(22-12-9-14(23)13-22)20-10-6-11-21(2)16-8-5-4-7-15(16)18;/h4-5,7-8,14,23H,3,6,9-13H2,1-2H3,(H,19,20);1H/t14-;/m1./s1.
What are the key properties of (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 450.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).