1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

C19H25FIN3O — CID 111877770

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCc1cccc(OC)c1.I
InChIInChI=1S/C19H24FN3O.HI/c1-3-21-19(23-14-16-7-4-8-17(20)12-16)22-11-10-15-6-5-9-18(13-15)24-2;/h4-9,12-13H,3,10-11,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyFPPOVJTYYAEJHO-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.75
Rot. Bonds7

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111877770) has the molecular formula C19H25FIN3O and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111877770
Molecular FormulaC19H25FIN3O
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCc1cccc(OC)c1.I
InChIInChI=1S/C19H24FN3O.HI/c1-3-21-19(23-14-16-7-4-8-17(20)12-16)22-11-10-15-6-5-9-18(13-15)24-2;/h4-9,12-13H,3,10-11,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyFPPOVJTYYAEJHO-UHFFFAOYSA-N
XLogP3.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965619
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111797589
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111395975
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258968
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111877770) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCCc1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is FPPOVJTYYAEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.HI/c1-3-21-19(23-14-16-7-4-8-17(20)12-16)22-11-10-15-6-5-9-18(13-15)24-2;/h4-9,12-13H,3,10-11,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 457.33 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111877770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).