3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide

C19H27FN4O — CID 111996129

IUPAC3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N1CCC(N2CC=CC2)C1
InChIInChI=1S/C19H27FN4O/c1-2-21-19(22-13-18(25)15-5-7-16(20)8-6-15)24-12-9-17(14-24)23-10-3-4-11-23/h3-8,17-18,25H,2,9-14H2,1H3,(H,21,22)
InChIKeyWNJADTTWXJUHSA-UHFFFAOYSA-N
MW346.45 g/mol
LogP1.77
Rot. Bonds5

About 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide

3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide (PubChem CID 111996129) has the molecular formula C19H27FN4O and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide
PubChem CID111996129
Molecular FormulaC19H27FN4O
Molecular Weight346.45 g/mol
Exact Mass346.22
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N1CCC(N2CC=CC2)C1
InChIInChI=1S/C19H27FN4O/c1-2-21-19(22-13-18(25)15-5-7-16(20)8-6-15)24-12-9-17(14-24)23-10-3-4-11-23/h3-8,17-18,25H,2,9-14H2,1H3,(H,21,22)
InChIKeyWNJADTTWXJUHSA-UHFFFAOYSA-N
XLogP1.77
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.77
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996119
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111991568
N'-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 119152926
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
CID 111996249
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154281
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111991571
N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728707
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119152753
N'-[(4-bromo-2-fluorophenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
CID 111978488
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144487
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447139

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide (CID 111996129) is 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(F)cc1)N1CCC(N2CC=CC2)C1.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide?
The InChIKey is WNJADTTWXJUHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O/c1-2-21-19(22-13-18(25)15-5-7-16(20)8-6-15)24-12-9-17(14-24)23-10-3-4-11-23/h3-8,17-18,25H,2,9-14H2,1H3,(H,21,22).
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide?
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide has a molecular weight of 346.45 g/mol, XLogP of 1.77, 5 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'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).