2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C17H21F2N3OS — CID 111864814

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCc1ccc(C)s1
InChIInChI=1S/C17H21F2N3OS/c1-3-20-17(22-11-14-9-8-12(2)24-14)21-10-13-6-4-5-7-15(13)23-16(18)19/h4-9,16H,3,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyFDCYFRCAQQBZLN-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.91
Rot. Bonds7

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111864814) has the molecular formula C17H21F2N3OS and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111864814
Molecular FormulaC17H21F2N3OS
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCc1ccc(C)s1
InChIInChI=1S/C17H21F2N3OS/c1-3-20-17(22-11-14-9-8-12(2)24-14)21-10-13-6-4-5-7-15(13)23-16(18)19/h4-9,16H,3,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyFDCYFRCAQQBZLN-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938808
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970961
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111865591
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553183
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553182
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707069
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111901586
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897858
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110950016
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111864846

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111864814) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(F)F)NCc1ccc(C)s1.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is FDCYFRCAQQBZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3OS/c1-3-20-17(22-11-14-9-8-12(2)24-14)21-10-13-6-4-5-7-15(13)23-16(18)19/h4-9,16H,3,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 353.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111864814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).