1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine

C21H28FN3O — CID 111396163

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N/C)NCCc1cccc(F)c1
InChIInChI=1S/C21H28FN3O/c1-3-13-26-16-19-9-5-4-8-18(19)15-25-21(23-2)24-12-11-17-7-6-10-20(22)14-17/h4-10,14H,3,11-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyJQCSLTUBLLCBBV-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.66
Rot. Bonds9

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 111396163) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID111396163
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N/C)NCCc1cccc(F)c1
InChIInChI=1S/C21H28FN3O/c1-3-13-26-16-19-9-5-4-8-18(19)15-25-21(23-2)24-12-11-17-7-6-10-20(22)14-17/h4-10,14H,3,11-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyJQCSLTUBLLCBBV-UHFFFAOYSA-N
XLogP3.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[[2-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876309
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111174152
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111395573
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395713
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111395602
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111396080
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111395603
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
1-[2-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876778
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 111396163) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1CN/C(=N/C)NCCc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is JQCSLTUBLLCBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-3-13-26-16-19-9-5-4-8-18(19)15-25-21(23-2)24-12-11-17-7-6-10-20(22)14-17/h4-10,14H,3,11-13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 357.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111396163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).