N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C18H25FIN5O — CID 111740965

IUPACN-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H24FN5O.HI/c1-20-18(21-7-9-25-17-5-3-4-16(19)10-17)24-8-6-14(13-24)15-11-22-23(2)12-15;/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,20,21);1H
InChIKeyNVMYZZLWYNZGFN-UHFFFAOYSA-N
MW473.33 g/mol
LogP2.62
Rot. Bonds5

About N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740965) has the molecular formula C18H25FIN5O and a molecular weight of 473.33 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740965
Molecular FormulaC18H25FIN5O
Molecular Weight473.33 g/mol
Exact Mass473.11
IUPAC NameN-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H24FN5O.HI/c1-20-18(21-7-9-25-17-5-3-4-16(19)10-17)24-8-6-14(13-24)15-11-22-23(2)12-15;/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,20,21);1H
InChIKeyNVMYZZLWYNZGFN-UHFFFAOYSA-N
XLogP2.62
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740520
N-[(3-fluorophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741787
N-[2-(3-fluorophenoxy)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144151
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742998
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111742692
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111743040
N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742336
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742747
N'-methyl-N-(2-phenoxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723460
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301381

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111740965) is N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCOc1cccc(F)c1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NVMYZZLWYNZGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O.HI/c1-20-18(21-7-9-25-17-5-3-4-16(19)10-17)24-8-6-14(13-24)15-11-22-23(2)12-15;/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 473.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).