1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine

C20H27FN4 — CID 111265331

IUPAC1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H27FN4/c1-4-22-20(24-15-17-7-5-6-8-19(17)21)23-14-13-16-9-11-18(12-10-16)25(2)3/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyMSUHPMRADUFZQA-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.19
Rot. Bonds7

About 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine (PubChem CID 111265331) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
PubChem CID111265331
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H27FN4/c1-4-22-20(24-15-17-7-5-6-8-19(17)21)23-14-13-16-9-11-18(12-10-16)25(2)3/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyMSUHPMRADUFZQA-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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266859
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111265338
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111197280
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193324
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111837364
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110978267
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethylguanidine
CID 111879945
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362145
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472965

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine (CID 111265331) is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1F)NCCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
The InChIKey is MSUHPMRADUFZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4/c1-4-22-20(24-15-17-7-5-6-8-19(17)21)23-14-13-16-9-11-18(12-10-16)25(2)3/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine?
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]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 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111265331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).