1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C17H22FN3OS — CID 111899117

IUPAC1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCOc1ccc(F)cc1)NCc1ccc(C)s1
InChIInChI=1S/C17H22FN3OS/c1-13-4-9-16(23-13)12-21-17(19-2)20-10-3-11-22-15-7-5-14(18)6-8-15/h4-9H,3,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyDYYFDXKYSAKWTO-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.33
Rot. Bonds7

About 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111899117) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111899117
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCOc1ccc(F)cc1)NCc1ccc(C)s1
InChIInChI=1S/C17H22FN3OS/c1-13-4-9-16(23-13)12-21-17(19-2)20-10-3-11-22-15-7-5-14(18)6-8-15/h4-9H,3,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyDYYFDXKYSAKWTO-UHFFFAOYSA-N
XLogP3.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111567411
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941143
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[4-(4-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975159
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111714014
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111870100
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474374
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111899284
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111897995
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111899117) is 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCCOc1ccc(F)cc1)NCc1ccc(C)s1.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is DYYFDXKYSAKWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-13-4-9-16(23-13)12-21-17(19-2)20-10-3-11-22-15-7-5-14(18)6-8-15/h4-9H,3,10-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111899117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).