1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H27FIN5O — CID 111051373

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(Oc2ccc(F)cc2)nc1.I
InChIInChI=1S/C20H26FN5O.HI/c1-2-26-11-3-4-17(26)14-25-20(22)24-13-15-5-10-19(23-12-15)27-18-8-6-16(21)7-9-18;/h5-10,12,17H,2-4,11,13-14H2,1H3,(H3,22,24,25);1H
InChIKeyALKLYMFHEHWUQD-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.52
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111051373) has the molecular formula C20H27FIN5O and a molecular weight of 499.37 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111051373
Molecular FormulaC20H27FIN5O
Molecular Weight499.37 g/mol
Exact Mass499.12
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(Oc2ccc(F)cc2)nc1.I
InChIInChI=1S/C20H26FN5O.HI/c1-2-26-11-3-4-17(26)14-25-20(22)24-13-15-5-10-19(23-12-15)27-18-8-6-16(21)7-9-18;/h5-10,12,17H,2-4,11,13-14H2,1H3,(H3,22,24,25);1H
InChIKeyALKLYMFHEHWUQD-UHFFFAOYSA-N
XLogP3.52
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111262527
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
2-[(3-butoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049533

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111051373) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1ccc(Oc2ccc(F)cc2)nc1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is ALKLYMFHEHWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O.HI/c1-2-26-11-3-4-17(26)14-25-20(22)24-13-15-5-10-19(23-12-15)27-18-8-6-16(21)7-9-18;/h5-10,12,17H,2-4,11,13-14H2,1H3,(H3,22,24,25);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 499.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111051373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).