2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

C16H19F2N3OS — CID 111258055

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCc1cccs1
InChIInChI=1S/C16H19F2N3OS/c1-2-19-16(21-11-13-7-5-9-23-13)20-10-12-6-3-4-8-14(12)22-15(17)18/h3-9,15H,2,10-11H2,1H3,(H2,19,20,21)
InChIKeyHMAUZQWBUVBHKC-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.60
Rot. Bonds7

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258055) has the molecular formula C16H19F2N3OS and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258055
Molecular FormulaC16H19F2N3OS
Molecular Weight339.41 g/mol
Exact Mass339.12
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCc1cccs1
InChIInChI=1S/C16H19F2N3OS/c1-2-19-16(21-11-13-7-5-9-23-13)20-10-12-6-3-4-8-14(12)22-15(17)18/h3-9,15H,2,10-11H2,1H3,(H2,19,20,21)
InChIKeyHMAUZQWBUVBHKC-UHFFFAOYSA-N
XLogP3.60
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.60
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111864814
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970961
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938808
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257653
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111865835
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553183
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259040
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111865591
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707069

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (CID 111258055) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccc1OC(F)F)NCc1cccs1.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is HMAUZQWBUVBHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3OS/c1-2-19-16(21-11-13-7-5-9-23-13)20-10-12-6-3-4-8-14(12)22-15(17)18/h3-9,15H,2,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 339.41 g/mol, XLogP of 3.60, 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-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).