2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine

C21H29FN4O — CID 111264791

IUPAC2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1ccccc1F
InChIInChI=1S/C21H29FN4O/c1-4-23-21(25-16-18-9-5-6-11-20(18)22)24-15-17-8-7-10-19(14-17)27-13-12-26(2)3/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyURKXWYXGCYMZDR-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.02
Rot. Bonds9

About 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine

2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine (PubChem CID 111264791) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
PubChem CID111264791
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1ccccc1F
InChIInChI=1S/C21H29FN4O/c1-4-23-21(25-16-18-9-5-6-11-20(18)22)24-15-17-8-7-10-19(14-17)27-13-12-26(2)3/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyURKXWYXGCYMZDR-UHFFFAOYSA-N
XLogP3.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.02
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

1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
CID 111903571
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249359
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845668
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941260
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110995201
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402469
2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111903108
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111876667
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671671
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The IUPAC name of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine (CID 111264791) is 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The canonical SMILES for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1ccccc1F.
What is the InChIKey of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The InChIKey is URKXWYXGCYMZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-4-23-21(25-16-18-9-5-6-11-20(18)22)24-15-17-8-7-10-19(14-17)27-13-12-26(2)3/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine has a molecular weight of 372.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111264791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).