1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine

C21H28FN3O2 — CID 111684844

IUPAC1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COC)NCC(C)Oc1ccccc1F
InChIInChI=1S/C21H28FN3O2/c1-4-23-21(25-14-17-9-5-6-10-18(17)15-26-3)24-13-16(2)27-20-12-8-7-11-19(20)22/h5-12,16H,4,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyFWZBLRWFSXLMGS-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.49
Rot. Bonds9

About 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111684844) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111684844
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COC)NCC(C)Oc1ccccc1F
InChIInChI=1S/C21H28FN3O2/c1-4-23-21(25-14-17-9-5-6-10-18(17)15-26-3)24-13-16(2)27-20-12-8-7-11-19(20)22/h5-12,16H,4,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyFWZBLRWFSXLMGS-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.49
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'}

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Related Compounds

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685080
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111502610
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111989206
4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111684690
2-[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111684646
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111683906
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111684529
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683345
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683323
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111683936
3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111684541

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine (CID 111684844) is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1COC)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is FWZBLRWFSXLMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-4-23-21(25-14-17-9-5-6-10-18(17)15-26-3)24-13-16(2)27-20-12-8-7-11-19(20)22/h5-12,16H,4,13-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 373.47 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111684844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).