1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine

C15H24FN3O — CID 111833163

IUPAC1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(OCC)c(F)c1
InChIInChI=1S/C15H24FN3O/c1-4-6-9-18-15(17-3)19-11-12-7-8-14(20-5-2)13(16)10-12/h7-8,10H,4-6,9,11H2,1-3H3,(H2,17,18,19)
InChIKeyRKBHBDXOOBWHJX-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.69
Rot. Bonds7

About 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine

1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111833163) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111833163
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(OCC)c(F)c1
InChIInChI=1S/C15H24FN3O/c1-4-6-9-18-15(17-3)19-11-12-7-8-14(20-5-2)13(16)10-12/h7-8,10H,4-6,9,11H2,1-3H3,(H2,17,18,19)
InChIKeyRKBHBDXOOBWHJX-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.69
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-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833324
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111833330
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833372
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111833487
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111833510
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129552

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine (CID 111833163) is 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccc(OCC)c(F)c1.
What is the InChIKey of 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is RKBHBDXOOBWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-4-6-9-18-15(17-3)19-11-12-7-8-14(20-5-2)13(16)10-12/h7-8,10H,4-6,9,11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine?
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 281.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111833163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).