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

C20H27FN4 — CID 111396383

IUPAC2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCCc1cccc(F)c1
InChIInChI=1S/C20H27FN4/c1-4-22-20(23-12-11-16-7-5-9-18(21)13-16)24-15-17-8-6-10-19(14-17)25(2)3/h5-10,13-14H,4,11-12,15H2,1-3H3,(H2,22,23,24)
InChIKeyZDEGXVBRDBBXEL-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.19
Rot. Bonds7

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

2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 111396383) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID111396383
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCCc1cccc(F)c1
InChIInChI=1S/C20H27FN4/c1-4-22-20(23-12-11-16-7-5-9-18(21)13-16)24-15-17-8-6-10-19(14-17)25(2)3/h5-10,13-14H,4,11-12,15H2,1-3H3,(H2,22,23,24)
InChIKeyZDEGXVBRDBBXEL-UHFFFAOYSA-N
XLogP3.19
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111225671
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111395975
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946171

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine (CID 111396383) is 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine is CCN/C(=N\Cc1cccc(N(C)C)c1)NCCc1cccc(F)c1.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is ZDEGXVBRDBBXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4/c1-4-22-20(23-12-11-16-7-5-9-18(21)13-16)24-15-17-8-6-10-19(14-17)25(2)3/h5-10,13-14H,4,11-12,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 342.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111396383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).