1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide

C19H25FIN3O2 — CID 111231252

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C19H24FN3O2.HI/c1-4-21-19(22-12-14-8-10-16(20)11-9-14)23-13-15-6-5-7-17(24-2)18(15)25-3;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyNYXFUZKHOCPDHJ-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.72
Rot. Bonds7

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

1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111231252) has the molecular formula C19H25FIN3O2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111231252
Molecular FormulaC19H25FIN3O2
Molecular Weight473.33 g/mol
Exact Mass473.10
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C19H24FN3O2.HI/c1-4-21-19(22-12-14-8-10-16(20)11-9-14)23-13-15-6-5-7-17(24-2)18(15)25-3;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyNYXFUZKHOCPDHJ-UHFFFAOYSA-N
XLogP3.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.72
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

2-[(2,5-difluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111902996
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264774
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900912
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249341
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111217062
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421308
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378079
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257653
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111217652
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111833274

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111231252) is 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCc1cccc(OC)c1OC.I.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is NYXFUZKHOCPDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2.HI/c1-4-21-19(22-12-14-8-10-16(20)11-9-14)23-13-15-6-5-7-17(24-2)18(15)25-3;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 473.33 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111231252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).