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

C15H25FIN3O2 — CID 111805029

IUPAC1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(F)c(COC)c1.I
InChIInChI=1S/C15H24FN3O2.HI/c1-3-21-8-4-7-18-15(17)19-10-12-5-6-14(16)13(9-12)11-20-2;/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyAPNWTBKNHJBKAS-UHFFFAOYSA-N
MW425.29 g/mol
LogP2.42
Rot. Bonds9

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

1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111805029) has the molecular formula C15H25FIN3O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111805029
Molecular FormulaC15H25FIN3O2
Molecular Weight425.29 g/mol
Exact Mass425.10
IUPAC Name1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(F)c(COC)c1.I
InChIInChI=1S/C15H24FN3O2.HI/c1-3-21-8-4-7-18-15(17)19-10-12-5-6-14(16)13(9-12)11-20-2;/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyAPNWTBKNHJBKAS-UHFFFAOYSA-N
XLogP2.42
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111782612
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111087390
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111805056
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111051753
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108944
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111805029) is 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCOCCCN/C(N)=N/Cc1ccc(F)c(COC)c1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is APNWTBKNHJBKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O2.HI/c1-3-21-8-4-7-18-15(17)19-10-12-5-6-14(16)13(9-12)11-20-2;/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 425.29 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111805029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).