N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C16H25FIN3O — CID 111752920

IUPACN-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CN/C(=N/C)N1CCCC1)Oc1ccccc1F.I
InChIInChI=1S/C16H24FN3O.HI/c1-3-13(21-15-9-5-4-8-14(15)17)12-19-16(18-2)20-10-6-7-11-20;/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,18,19);1H
InChIKeyYCHZEFGYXYEONK-UHFFFAOYSA-N
MW421.30 g/mol
LogP3.27
Rot. Bonds5

About N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111752920) has the molecular formula C16H25FIN3O and a molecular weight of 421.30 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111752920
Molecular FormulaC16H25FIN3O
Molecular Weight421.30 g/mol
Exact Mass421.10
IUPAC NameN-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CN/C(=N/C)N1CCCC1)Oc1ccccc1F.I
InChIInChI=1S/C16H24FN3O.HI/c1-3-13(21-15-9-5-4-8-14(15)17)12-19-16(18-2)20-10-6-7-11-20;/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,18,19);1H
InChIKeyYCHZEFGYXYEONK-UHFFFAOYSA-N
XLogP3.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(3R)-N-[(2R)-2-(2-fluorophenoxy)butyl]-3-hydroxypiperidine-1-carboxamide
CID 97025731
N-[2-(2-fluorophenoxy)propyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111502101
1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111969030
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111498118
N-[2-[[N-[2-(2-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111999592
2-amino-N-[2-(2-fluorophenoxy)butyl]acetamide;hydrochloride
CID 119340592
(2S)-2-amino-N-[2-(2-fluorophenoxy)butyl]propanamide;hydrochloride
CID 119340588
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111968292
(3S)-N-[(2R)-2-(2-fluorophenoxy)butyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95972675
N-[2-(2-fluorophenoxy)butyl]oxolane-2-carboxamide
CID 71863283
(2R)-2-(2-fluorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 9173642
3-amino-N-[2-(2-fluorophenoxy)butyl]cyclohexane-1-carboxamide;hydrochloride
CID 119813328

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111752920) is N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is CCC(CN/C(=N/C)N1CCCC1)Oc1ccccc1F.I.
What is the InChIKey of N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YCHZEFGYXYEONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O.HI/c1-3-13(21-15-9-5-4-8-14(15)17)12-19-16(18-2)20-10-6-7-11-20;/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 421.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111752920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).