3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide

C14H24F3IN4O — CID 119154281

IUPAC3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)C(F)(F)F)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C14H23F3N4O.HI/c1-2-18-13(19-9-12(22)14(15,16)17)21-8-5-11(10-21)20-6-3-4-7-20;/h3-4,11-12,22H,2,5-10H2,1H3,(H,18,19);1H
InChIKeyAHPDHMYQQGTSAG-UHFFFAOYSA-N
MW448.27 g/mol
LogP1.44
Rot. Bonds4

About 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide

3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119154281) has the molecular formula C14H24F3IN4O and a molecular weight of 448.27 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119154281
Molecular FormulaC14H24F3IN4O
Molecular Weight448.27 g/mol
Exact Mass448.09
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)C(F)(F)F)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C14H23F3N4O.HI/c1-2-18-13(19-9-12(22)14(15,16)17)21-8-5-11(10-21)20-6-3-4-7-20;/h3-4,11-12,22H,2,5-10H2,1H3,(H,18,19);1H
InChIKeyAHPDHMYQQGTSAG-UHFFFAOYSA-N
XLogP1.44
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide
CID 111996129
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996119
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
CID 111996249
N'-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 119152926
N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
CID 111978488
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111991568
N-ethyl-3-morpholin-4-yl-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728358
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111991571
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728062
N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727978
N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111998188
N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
CID 119130694

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 119154281) is 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)C(F)(F)F)N1CCC(N2CC=CC2)C1.I.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is AHPDHMYQQGTSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O.HI/c1-2-18-13(19-9-12(22)14(15,16)17)21-8-5-11(10-21)20-6-3-4-7-20;/h3-4,11-12,22H,2,5-10H2,1H3,(H,18,19);1H.
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide?
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 448.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119154281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).