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

C22H29F2N3O2 — CID 111901997

IUPAC1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C22H29F2N3O2/c1-3-25-22(27-15-19-13-20(23)8-9-21(19)24)26-14-17-6-5-7-18(12-17)16-29-11-10-28-4-2/h5-9,12-13H,3-4,10-11,14-16H2,1-2H3,(H2,25,26,27)
InChIKeyUMUYDEMBEWPJGV-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.77
Rot. Bonds11

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

1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine (PubChem CID 111901997) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine
PubChem CID111901997
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C22H29F2N3O2/c1-3-25-22(27-15-19-13-20(23)8-9-21(19)24)26-14-17-6-5-7-18(12-17)16-29-11-10-28-4-2/h5-9,12-13H,3-4,10-11,14-16H2,1-2H3,(H2,25,26,27)
InChIKeyUMUYDEMBEWPJGV-UHFFFAOYSA-N
XLogP3.77
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.77
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

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
CID 111903571
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111901977
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888071
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111135717
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111903108
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965336
N-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111901585

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine (CID 111901997) is 1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(COCCOCC)c1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine?
The InChIKey is UMUYDEMBEWPJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O2/c1-3-25-22(27-15-19-13-20(23)8-9-21(19)24)26-14-17-6-5-7-18(12-17)16-29-11-10-28-4-2/h5-9,12-13H,3-4,10-11,14-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine?
1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine has a molecular weight of 405.49 g/mol, XLogP of 3.77, 11 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-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111901997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).