2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide

C14H24FIN4 — CID 110926018

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1ccc(N(C)C)c(F)c1)NCC.I
InChIInChI=1S/C14H23FN4.HI/c1-5-16-14(17-6-2)18-10-11-7-8-13(19(3)4)12(15)9-11;/h7-9H,5-6,10H2,1-4H3,(H2,16,17,18);1H
InChIKeyJBLMIOYHWIMVTK-UHFFFAOYSA-N
MW394.28 g/mol
LogP2.58
Rot. Bonds5

About 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 110926018) has the molecular formula C14H24FIN4 and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
PubChem CID110926018
Molecular FormulaC14H24FIN4
Molecular Weight394.28 g/mol
Exact Mass394.10
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1ccc(N(C)C)c(F)c1)NCC.I
InChIInChI=1S/C14H23FN4.HI/c1-5-16-14(17-6-2)18-10-11-7-8-13(19(3)4)12(15)9-11;/h7-9H,5-6,10H2,1-4H3,(H2,16,17,18);1H
InChIKeyJBLMIOYHWIMVTK-UHFFFAOYSA-N
XLogP2.58
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 52.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937651
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702625
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701598
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535038
2-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111833522
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658093
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971915
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643933
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408228
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348048

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide (CID 110926018) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide is CCNC(=NCc1ccc(N(C)C)c(F)c1)NCC.I.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is JBLMIOYHWIMVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4.HI/c1-5-16-14(17-6-2)18-10-11-7-8-13(19(3)4)12(15)9-11;/h7-9H,5-6,10H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 394.28 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide is sourced from PubChem (CID 110926018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).