1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine

C13H20FN3O — CID 111025701

IUPAC1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1ccc(F)cc1
InChIInChI=1S/C13H20FN3O/c1-2-18-9-3-8-16-13(15)17-10-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17)
InChIKeyRJJQZBFXBFURFV-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.66
Rot. Bonds7

About 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine

1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine (PubChem CID 111025701) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
PubChem CID111025701
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1ccc(F)cc1
InChIInChI=1S/C13H20FN3O/c1-2-18-9-3-8-16-13(15)17-10-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17)
InChIKeyRJJQZBFXBFURFV-UHFFFAOYSA-N
XLogP1.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.66
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-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 116512385
1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111038999
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111087390
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029
1-(3-ethoxypropyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053394
1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054268
2-[(4-cyclohexyloxyphenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 111094676
1-(3-ethoxypropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036373
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
2-[(4-cyclohexyloxyphenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111094675

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine (CID 111025701) is 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine is CCOCCCN/C(N)=N/Cc1ccc(F)cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is RJJQZBFXBFURFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-2-18-9-3-8-16-13(15)17-10-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17).
What are the key properties of 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine?
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 253.32 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111025701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).