1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide

C17H30FIN4 — CID 111362408

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)C(C)C)NCCc1ccccc1F.I
InChIInChI=1S/C17H29FN4.HI/c1-5-19-17(21-12-13-22(4)14(2)3)20-11-10-15-8-6-7-9-16(15)18;/h6-9,14H,5,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyMKUAFIFSVKKHGX-UHFFFAOYSA-N
MW436.36 g/mol
LogP2.88
Rot. Bonds8

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111362408) has the molecular formula C17H30FIN4 and a molecular weight of 436.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
PubChem CID111362408
Molecular FormulaC17H30FIN4
Molecular Weight436.36 g/mol
Exact Mass436.15
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)C(C)C)NCCc1ccccc1F.I
InChIInChI=1S/C17H29FN4.HI/c1-5-19-17(21-12-13-22(4)14(2)3)20-11-10-15-8-6-7-9-16(15)18;/h6-9,14H,5,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyMKUAFIFSVKKHGX-UHFFFAOYSA-N
XLogP2.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 52.88
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-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111355524
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111006059
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339256
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111389221
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111228988
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111362166

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide (CID 111362408) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(C)C(C)C)NCCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is MKUAFIFSVKKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4.HI/c1-5-19-17(21-12-13-22(4)14(2)3)20-11-10-15-8-6-7-9-16(15)18;/h6-9,14H,5,10-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111362408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).