2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C20H25F3N4O2S — CID 111283849

IUPAC2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H25F3N4O2S/c1-24-19(25-13-15-5-2-3-6-17(15)29-20(21,22)23)26-14-16(18-7-4-12-30-18)27-8-10-28-11-9-27/h2-7,12,16H,8-11,13-14H2,1H3,(H2,24,25,26)
InChIKeyHLWJQVJJZHCJOV-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.39
Rot. Bonds7

About 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111283849) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111283849
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Name2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H25F3N4O2S/c1-24-19(25-13-15-5-2-3-6-17(15)29-20(21,22)23)26-14-16(18-7-4-12-30-18)27-8-10-28-11-9-27/h2-7,12,16H,8-11,13-14H2,1H3,(H2,24,25,26)
InChIKeyHLWJQVJJZHCJOV-UHFFFAOYSA-N
XLogP3.39
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111577401
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284120
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111284579
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284571
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111284450
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111218023
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283795
1-tert-butyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110966180
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284603

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111283849) is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1OC(F)(F)F)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is HLWJQVJJZHCJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-24-19(25-13-15-5-2-3-6-17(15)29-20(21,22)23)26-14-16(18-7-4-12-30-18)27-8-10-28-11-9-27/h2-7,12,16H,8-11,13-14H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 442.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111283849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).