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

C16H26FIN4O — CID 111067081

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C16H25FN4O.HI/c1-3-21-8-4-5-13(21)11-20-16(18)19-10-12-6-7-15(22-2)14(17)9-12;/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H3,18,19,20);1H
InChIKeyPFAXEJIWAXXUNS-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.34
Rot. Bonds6

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111067081) has the molecular formula C16H26FIN4O and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111067081
Molecular FormulaC16H26FIN4O
Molecular Weight436.31 g/mol
Exact Mass436.11
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C16H25FN4O.HI/c1-3-21-8-4-5-13(21)11-20-16(18)19-10-12-6-7-15(22-2)14(17)9-12;/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H3,18,19,20);1H
InChIKeyPFAXEJIWAXXUNS-UHFFFAOYSA-N
XLogP2.34
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.34
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-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111804317
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine
CID 111032722
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111068341
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111067081) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PFAXEJIWAXXUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O.HI/c1-3-21-8-4-5-13(21)11-20-16(18)19-10-12-6-7-15(22-2)14(17)9-12;/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 436.31 g/mol, XLogP of 2.34, 6 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-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111067081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).