1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C20H27FIN3O — CID 111230626

IUPAC1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N/C)NCCc2ccc(F)cc2)cc1.I
InChIInChI=1S/C20H26FN3O.HI/c1-3-25-15-18-6-4-17(5-7-18)14-24-20(22-2)23-13-12-16-8-10-19(21)11-9-16;/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyIQRUDFBWQXNVEE-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.89
Rot. Bonds8

About 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111230626) has the molecular formula C20H27FIN3O and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111230626
Molecular FormulaC20H27FIN3O
Molecular Weight471.36 g/mol
Exact Mass471.12
IUPAC Name1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N/C)NCCc2ccc(F)cc2)cc1.I
InChIInChI=1S/C20H26FN3O.HI/c1-3-25-15-18-6-4-17(5-7-18)14-24-20(22-2)23-13-12-16-8-10-19(21)11-9-16;/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyIQRUDFBWQXNVEE-UHFFFAOYSA-N
XLogP3.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.89
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-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614872
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229435
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361181
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357537
1-[(2,5-difluorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903242
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590027
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111209587

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111230626) is 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCOCc1ccc(CN/C(=N/C)NCCc2ccc(F)cc2)cc1.I.
What is the InChIKey of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is IQRUDFBWQXNVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O.HI/c1-3-25-15-18-6-4-17(5-7-18)14-24-20(22-2)23-13-12-16-8-10-19(21)11-9-16;/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 471.36 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111230626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).