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

C16H27FN4 — CID 111396279

IUPAC2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCN(C)C)NCCc1cccc(F)c1
InChIInChI=1S/C16H27FN4/c1-4-18-16(19-10-6-12-21(2)3)20-11-9-14-7-5-8-15(17)13-14/h5,7-8,13H,4,6,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyKWNLHHCYXRNTQY-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.88
Rot. Bonds8

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

2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 111396279) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID111396279
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCN(C)C)NCCc1cccc(F)c1
InChIInChI=1S/C16H27FN4/c1-4-18-16(19-10-6-12-21(2)3)20-11-9-14-7-5-8-15(17)13-14/h5,7-8,13H,4,6,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyKWNLHHCYXRNTQY-UHFFFAOYSA-N
XLogP1.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111394956
2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135292
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395104
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-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111395696
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396383
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111279555
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111396706

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine (CID 111396279) is 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine is CCN/C(=N\CCCN(C)C)NCCc1cccc(F)c1.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is KWNLHHCYXRNTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-4-18-16(19-10-6-12-21(2)3)20-11-9-14-7-5-8-15(17)13-14/h5,7-8,13H,4,6,9-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 294.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111396279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).