1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C17H28FIN4O — CID 111805061

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(F)c(COC)c1.I
InChIInChI=1S/C17H27FN4O.HI/c1-3-22-8-4-5-15(22)11-21-17(19)20-10-13-6-7-16(18)14(9-13)12-23-2;/h6-7,9,15H,3-5,8,10-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyVAHXTDKTBNMLNR-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.48
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111805061) has the molecular formula C17H28FIN4O and a molecular weight of 450.34 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111805061
Molecular FormulaC17H28FIN4O
Molecular Weight450.34 g/mol
Exact Mass450.13
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(F)c(COC)c1.I
InChIInChI=1S/C17H27FN4O.HI/c1-3-22-8-4-5-15(22)11-21-17(19)20-10-13-6-7-16(18)14(9-13)12-23-2;/h6-7,9,15H,3-5,8,10-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyVAHXTDKTBNMLNR-UHFFFAOYSA-N
XLogP2.48
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.48
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'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111064562
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111804317
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111068341
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111805061) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1ccc(F)c(COC)c1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VAHXTDKTBNMLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O.HI/c1-3-22-8-4-5-15(22)11-21-17(19)20-10-13-6-7-16(18)14(9-13)12-23-2;/h6-7,9,15H,3-5,8,10-12H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 450.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111805061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).