N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C20H25FN4O2 — CID 111735595

IUPACN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccnc1Oc1cccc(F)c1)N1CCC(COC)C1
InChIInChI=1S/C20H25FN4O2/c1-22-20(25-10-8-15(13-25)14-26-2)24-12-16-5-4-9-23-19(16)27-18-7-3-6-17(21)11-18/h3-7,9,11,15H,8,10,12-14H2,1-2H3,(H,22,24)
InChIKeyRGMCNXHPDLMURO-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.06
Rot. Bonds6

About N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111735595) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111735595
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC NameN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccnc1Oc1cccc(F)c1)N1CCC(COC)C1
InChIInChI=1S/C20H25FN4O2/c1-22-20(25-10-8-15(13-25)14-26-2)24-12-16-5-4-9-23-19(16)27-18-7-3-6-17(21)11-18/h3-7,9,11,15H,8,10,12-14H2,1-2H3,(H,22,24)
InChIKeyRGMCNXHPDLMURO-UHFFFAOYSA-N
XLogP3.06
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.06
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'}

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Related Compounds

N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378695
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168859
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915306
3-benzyl-N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724713
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111746537
1-cyclohexyl-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957065
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157111
N-[(2-methoxy-3-pyridinyl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734168
ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 55741558
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119847870
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977155
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111735595) is N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1cccnc1Oc1cccc(F)c1)N1CCC(COC)C1.
What is the InChIKey of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is RGMCNXHPDLMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-22-20(25-10-8-15(13-25)14-26-2)24-12-16-5-4-9-23-19(16)27-18-7-3-6-17(21)11-18/h3-7,9,11,15H,8,10,12-14H2,1-2H3,(H,22,24).
What are the key properties of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 372.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111735595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).