1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C17H28FIN4 — CID 111229338

IUPAC1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCc1ccc(F)cc1.I
InChIInChI=1S/C17H27FN4.HI/c1-3-19-17(21-13-16-5-4-12-22(16)2)20-11-10-14-6-8-15(18)9-7-14;/h6-9,16H,3-5,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNAEUKPYFHOMLKL-UHFFFAOYSA-N
MW434.34 g/mol
LogP2.64
Rot. Bonds6

About 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111229338) has the molecular formula C17H28FIN4 and a molecular weight of 434.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111229338
Molecular FormulaC17H28FIN4
Molecular Weight434.34 g/mol
Exact Mass434.13
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCc1ccc(F)cc1.I
InChIInChI=1S/C17H27FN4.HI/c1-3-19-17(21-13-16-5-4-12-22(16)2)20-11-10-14-6-8-15(18)9-7-14;/h6-9,16H,3-5,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNAEUKPYFHOMLKL-UHFFFAOYSA-N
XLogP2.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 52.64
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-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111649667
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198962
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111229917
1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828520
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111965632
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111827545
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111230554
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689664
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111229338) is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1C)NCCc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is NAEUKPYFHOMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4.HI/c1-3-19-17(21-13-16-5-4-12-22(16)2)20-11-10-14-6-8-15(18)9-7-14;/h6-9,16H,3-5,10-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 434.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111229338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).