1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine

C21H28F2N4O — CID 111903571

IUPAC1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C21H28F2N4O/c1-4-24-21(26-15-17-13-18(22)8-9-20(17)23)25-14-16-6-5-7-19(12-16)28-11-10-27(2)3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyHBTXMAWYIXLMDU-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.16
Rot. Bonds9

About 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine

1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine (PubChem CID 111903571) has the molecular formula C21H28F2N4O and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
PubChem CID111903571
Molecular FormulaC21H28F2N4O
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C21H28F2N4O/c1-4-24-21(26-15-17-13-18(22)8-9-20(17)23)25-14-16-6-5-7-19(12-16)28-11-10-27(2)3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyHBTXMAWYIXLMDU-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.16
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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264791
2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111903108
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249359
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111902002
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845668
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139
1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 111901997
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111876667
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941260
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402469

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine (CID 111903571) is 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine?
The InChIKey is HBTXMAWYIXLMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O/c1-4-24-21(26-15-17-13-18(22)8-9-20(17)23)25-14-16-6-5-7-19(12-16)28-11-10-27(2)3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine?
1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine has a molecular weight of 390.48 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111903571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).