N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C20H26FIN4O2 — CID 111737462

IUPACN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(COC)C1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-22-20(25-10-9-16(13-25)14-26-2)24-12-15-3-8-19(23-11-15)27-18-6-4-17(21)5-7-18;/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,22,24);1H
InChIKeyUTJYOXOVCBDQKQ-UHFFFAOYSA-N
MW500.36 g/mol
LogP3.67
Rot. Bonds6

About N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737462) has the molecular formula C20H26FIN4O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737462
Molecular FormulaC20H26FIN4O2
Molecular Weight500.36 g/mol
Exact Mass500.11
IUPAC NameN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(COC)C1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-22-20(25-10-9-16(13-25)14-26-2)24-12-15-3-8-19(23-11-15)27-18-6-4-17(21)5-7-18;/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,22,24);1H
InChIKeyUTJYOXOVCBDQKQ-UHFFFAOYSA-N
XLogP3.67
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743102
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
3-(2-methoxyethoxymethyl)-N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111746367
ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993101
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734238
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736666
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168857

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111737462) is N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(COC)C1.I.
What is the InChIKey of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UTJYOXOVCBDQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.HI/c1-22-20(25-10-9-16(13-25)14-26-2)24-12-15-3-8-19(23-11-15)27-18-6-4-17(21)5-7-18;/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,22,24);1H.
What are the key properties of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 500.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).