3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C18H26FIN4O — CID 119152784

IUPAC3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(O)c1ccccc1F)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C18H25FN4O.HI/c1-20-18(21-12-17(24)15-6-2-3-7-16(15)19)23-11-8-14(13-23)22-9-4-5-10-22;/h2-7,14,17,24H,8-13H2,1H3,(H,20,21);1H
InChIKeyVDNPIOBVZQTKEQ-UHFFFAOYSA-N
MW460.34 g/mol
LogP2.00
Rot. Bonds4

About 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119152784) has the molecular formula C18H26FIN4O and a molecular weight of 460.34 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119152784
Molecular FormulaC18H26FIN4O
Molecular Weight460.34 g/mol
Exact Mass460.11
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(O)c1ccccc1F)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C18H25FN4O.HI/c1-20-18(21-12-17(24)15-6-2-3-7-16(15)19)23-11-8-14(13-23)22-9-4-5-10-22;/h2-7,14,17,24H,8-13H2,1H3,(H,20,21);1H
InChIKeyVDNPIOBVZQTKEQ-UHFFFAOYSA-N
XLogP2.00
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 52.00
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

N-(2-benzylcyclopropyl)-3-(2,5-dihydropyrrol-1-yl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119162491
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
CID 111996249
N-(2-benzylcyclopropyl)-3-(2,5-dihydropyrrol-1-yl)-N'-methylpyrrolidine-1-carboximidamide
CID 119162492
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide
CID 111996129
N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111998188
N'-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 119152926
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 119153100
3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119160787
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154281
4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119152916
N-[2-(4-fluorophenoxy)propyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
CID 111993717
3-(2,5-dihydropyrrol-1-yl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 119154284

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 119152784) is 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(O)c1ccccc1F)N1CCC(N2CC=CC2)C1.I.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VDNPIOBVZQTKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O.HI/c1-20-18(21-12-17(24)15-6-2-3-7-16(15)19)23-11-8-14(13-23)22-9-4-5-10-22;/h2-7,14,17,24H,8-13H2,1H3,(H,20,21);1H.
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 460.34 g/mol, XLogP of 2.00, 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-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119152784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).