1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine

C17H21F2N3O2S — CID 111671216

IUPAC1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(OC)cc1OC(F)F
InChIInChI=1S/C17H21F2N3O2S/c1-3-20-17(21-9-12-6-7-25-11-12)22-10-13-4-5-14(23-2)8-15(13)24-16(18)19/h4-8,11,16H,3,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyRXVRFGJVINSIFB-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.61
Rot. Bonds8

About 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine

1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111671216) has the molecular formula C17H21F2N3O2S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111671216
Molecular FormulaC17H21F2N3O2S
Molecular Weight369.44 g/mol
Exact Mass369.13
IUPAC Name1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(OC)cc1OC(F)F
InChIInChI=1S/C17H21F2N3O2S/c1-3-20-17(21-9-12-6-7-25-11-12)22-10-13-4-5-14(23-2)8-15(13)24-16(18)19/h4-8,11,16H,3,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyRXVRFGJVINSIFB-UHFFFAOYSA-N
XLogP3.61
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111500506
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879745
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111499984
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987144
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111679093
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111937927
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111865886
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878340
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941112
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111938889

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (CID 111671216) is 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1ccc(OC)cc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is RXVRFGJVINSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2S/c1-3-20-17(21-9-12-6-7-25-11-12)22-10-13-4-5-14(23-2)8-15(13)24-16(18)19/h4-8,11,16H,3,9-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 369.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111671216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).