1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C17H22FN3OS — CID 111714014

IUPAC1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCC(OC)c1ccc(F)cc1
InChIInChI=1S/C17H22FN3OS/c1-12-4-9-15(23-12)10-20-17(19-2)21-11-16(22-3)13-5-7-14(18)8-6-13/h4-9,16H,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyMVBSFLZRBIJLSI-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.25
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111714014) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111714014
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCC(OC)c1ccc(F)cc1
InChIInChI=1S/C17H22FN3OS/c1-12-4-9-15(23-12)10-20-17(19-2)21-11-16(22-3)13-5-7-14(18)8-6-13/h4-9,16H,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyMVBSFLZRBIJLSI-UHFFFAOYSA-N
XLogP3.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine
CID 111714028
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111875803
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111714104
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713848
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111710809
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899117
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111713992
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713957
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111567411
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713948
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111713852

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111714014) is 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(C)s1)NCC(OC)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is MVBSFLZRBIJLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-12-4-9-15(23-12)10-20-17(19-2)21-11-16(22-3)13-5-7-14(18)8-6-13/h4-9,16H,10-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111714014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).