1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C19H25FIN3O — CID 111833330

IUPAC1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCc2ccc(C)cc2)cc1F.I
InChIInChI=1S/C19H24FN3O.HI/c1-4-24-18-10-9-16(11-17(18)20)13-23-19(21-3)22-12-15-7-5-14(2)6-8-15;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyITCBUIRKHGEATL-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.02
Rot. Bonds6

About 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111833330) has the molecular formula C19H25FIN3O and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111833330
Molecular FormulaC19H25FIN3O
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC Name1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCc2ccc(C)cc2)cc1F.I
InChIInChI=1S/C19H24FN3O.HI/c1-4-24-18-10-9-16(11-17(18)20)13-23-19(21-3)22-12-15-7-5-14(2)6-8-15;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyITCBUIRKHGEATL-UHFFFAOYSA-N
XLogP4.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.02
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-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111833510
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833372
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783175
1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833324
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276756
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111833487
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243711
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111833330) is 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCOc1ccc(CN/C(=N/C)NCc2ccc(C)cc2)cc1F.I.
What is the InChIKey of 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ITCBUIRKHGEATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.HI/c1-4-24-18-10-9-16(11-17(18)20)13-23-19(21-3)22-12-15-7-5-14(2)6-8-15;/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 457.33 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111833330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).