1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C17H21F2N3OS — CID 111899327

IUPAC1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OCC(F)F)c1)NCc1ccc(C)s1
InChIInChI=1S/C17H21F2N3OS/c1-12-6-7-15(24-12)10-22-17(20-2)21-9-13-4-3-5-14(8-13)23-11-16(18)19/h3-8,16H,9-11H2,1-2H3,(H2,20,21,22)
InChIKeyTWPZSRVZOQJZET-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.57
Rot. Bonds7

About 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111899327) has the molecular formula C17H21F2N3OS and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111899327
Molecular FormulaC17H21F2N3OS
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OCC(F)F)c1)NCc1ccc(C)s1
InChIInChI=1S/C17H21F2N3OS/c1-12-6-7-15(24-12)10-22-17(20-2)21-9-13-4-3-5-14(8-13)23-11-16(18)19/h3-8,16H,9-11H2,1-2H3,(H2,20,21,22)
InChIKeyTWPZSRVZOQJZET-UHFFFAOYSA-N
XLogP3.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.57
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-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243902
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135575
1-[(4-chlorophenyl)methyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131853
1-[(3-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111883453
1-butan-2-yl-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110945336
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898231
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857420
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415293
1-[2-(2-butoxyethoxy)ethyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111694143
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111898597
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562517

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111899327) is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1cccc(OCC(F)F)c1)NCc1ccc(C)s1.
What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is TWPZSRVZOQJZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3OS/c1-12-6-7-15(24-12)10-22-17(20-2)21-9-13-4-3-5-14(8-13)23-11-16(18)19/h3-8,16H,9-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 353.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111899327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).