1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine

C17H20FN3O — CID 111006679

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(F)c1
InChIInChI=1S/C17H20FN3O/c1-19-17(21-13-14-6-5-7-15(18)12-14)20-10-11-22-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,19,20,21)
InChIKeyLAGYDLMEOGOCFM-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.57
Rot. Bonds6

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111006679) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
PubChem CID111006679
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(F)c1
InChIInChI=1S/C17H20FN3O/c1-19-17(21-13-14-6-5-7-15(18)12-14)20-10-11-22-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,19,20,21)
InChIKeyLAGYDLMEOGOCFM-UHFFFAOYSA-N
XLogP2.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.57
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-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005503
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111005033
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111006279

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine (CID 111006679) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine is C/N=C(\NCCOc1ccccc1)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is LAGYDLMEOGOCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-19-17(21-13-14-6-5-7-15(18)12-14)20-10-11-22-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 301.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111006679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).