1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine

C13H20FN3 — CID 110924914

IUPAC1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
SMILESCCNC(=NCCc1ccc(F)cc1)NCC
InChIInChI=1S/C13H20FN3/c1-3-15-13(16-4-2)17-10-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyKDTCXSLUWVAAJU-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.94
Rot. Bonds5

About 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine

1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine (PubChem CID 110924914) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
PubChem CID110924914
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
SMILESCCNC(=NCCc1ccc(F)cc1)NCC
InChIInChI=1S/C13H20FN3/c1-3-15-13(16-4-2)17-10-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyKDTCXSLUWVAAJU-UHFFFAOYSA-N
XLogP1.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926509
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
N-[2-[[N-ethyl-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111229140
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 111500491
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230673
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111228989
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554717
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine (CID 110924914) is 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine is CCNC(=NCCc1ccc(F)cc1)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine?
The InChIKey is KDTCXSLUWVAAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-3-15-13(16-4-2)17-10-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine?
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine has a molecular weight of 237.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 110924914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).