1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C18H30FIN4 — CID 111266544

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCCCN1CCCC1.I
InChIInChI=1S/C18H29FN4.HI/c1-2-20-18(22-15-16-9-3-4-10-17(16)19)21-11-5-6-12-23-13-7-8-14-23;/h3-4,9-10H,2,5-8,11-15H2,1H3,(H2,20,21,22);1H
InChIKeyFQWIHXLHUBXSTH-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.37
Rot. Bonds8

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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111266544) has the molecular formula C18H30FIN4 and a molecular weight of 448.37 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111266544
Molecular FormulaC18H30FIN4
Molecular Weight448.37 g/mol
Exact Mass448.15
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCCCN1CCCC1.I
InChIInChI=1S/C18H29FN4.HI/c1-2-20-18(22-15-16-9-3-4-10-17(16)19)21-11-5-6-12-23-13-7-8-14-23;/h3-4,9-10H,2,5-8,11-15H2,1H3,(H2,20,21,22);1H
InChIKeyFQWIHXLHUBXSTH-UHFFFAOYSA-N
XLogP3.37
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.37
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111360114
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111174210
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259772
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111216334
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416408
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111266580
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360982

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111266544) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCCCCN1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is FQWIHXLHUBXSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4.HI/c1-2-20-18(22-15-16-9-3-4-10-17(16)19)21-11-5-6-12-23-13-7-8-14-23;/h3-4,9-10H,2,5-8,11-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111266544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).