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

C13H20FN3O — CID 110942748

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCOC
InChIInChI=1S/C13H20FN3O/c1-3-15-13(16-7-8-18-2)17-10-11-5-4-6-12(14)9-11/h4-6,9H,3,7-8,10H2,1-2H3,(H2,15,16,17)
InChIKeyRYVPYQOLROTZQH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.53
Rot. Bonds6

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine (PubChem CID 110942748) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
PubChem CID110942748
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCOC
InChIInChI=1S/C13H20FN3O/c1-3-15-13(16-7-8-18-2)17-10-11-5-4-6-12(14)9-11/h4-6,9H,3,7-8,10H2,1-2H3,(H2,15,16,17)
InChIKeyRYVPYQOLROTZQH-UHFFFAOYSA-N
XLogP1.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.53
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-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111877799
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618
1-ethyl-3-(2-methoxyethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939465
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110939054
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109406843
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111878070

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine (CID 110942748) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCOC.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The InChIKey is RYVPYQOLROTZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-3-15-13(16-7-8-18-2)17-10-11-5-4-6-12(14)9-11/h4-6,9H,3,7-8,10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine has a molecular weight of 253.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 110942748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).