1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C17H27F3N4O — CID 111250393

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C17H27F3N4O/c1-4-21-16(22-9-6-10-24(2)13-17(18,19)20)23-12-14-7-5-8-15(11-14)25-3/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyOTYDKCZDQFTHSV-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.63
Rot. Bonds9

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111250393) has the molecular formula C17H27F3N4O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111250393
Molecular FormulaC17H27F3N4O
Molecular Weight360.42 g/mol
Exact Mass360.21
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C17H27F3N4O/c1-4-21-16(22-9-6-10-24(2)13-17(18,19)20)23-12-14-7-5-8-15(11-14)25-3/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyOTYDKCZDQFTHSV-UHFFFAOYSA-N
XLogP2.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111783347
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251542
2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500589
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111546176
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111877799
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111246563
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 111184168
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111652066

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111250393) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is OTYDKCZDQFTHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O/c1-4-21-16(22-9-6-10-24(2)13-17(18,19)20)23-12-14-7-5-8-15(11-14)25-3/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 360.42 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111250393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).