1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide

C19H25FIN3O3 — CID 111878250

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C19H24FN3O3.HI/c1-21-19(22-9-10-26-17-6-4-5-15(20)11-17)23-13-14-7-8-16(24-2)12-18(14)25-3;/h4-8,11-12H,9-10,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyQNHILCOEOJMSCV-UHFFFAOYSA-N
MW489.33 g/mol
LogP3.20
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111878250) has the molecular formula C19H25FIN3O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111878250
Molecular FormulaC19H25FIN3O3
Molecular Weight489.33 g/mol
Exact Mass489.09
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C19H24FN3O3.HI/c1-21-19(22-9-10-26-17-6-4-5-15(20)11-17)23-13-14-7-8-16(24-2)12-18(14)25-3;/h4-8,11-12H,9-10,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyQNHILCOEOJMSCV-UHFFFAOYSA-N
XLogP3.20
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111880346
1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
CID 111419743
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111864775
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111878221
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111834177
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111878250) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1cccc(F)c1)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QNHILCOEOJMSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3.HI/c1-21-19(22-9-10-26-17-6-4-5-15(20)11-17)23-13-14-7-8-16(24-2)12-18(14)25-3;/h4-8,11-12H,9-10,13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.33 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111878250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).