2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide

C18H29FIN3O — CID 111946038

IUPAC2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NC1CC1c1ccccc1F.I
InChIInChI=1S/C18H28FN3O.HI/c1-3-20-18(21-11-7-8-12-23-4-2)22-17-13-15(17)14-9-5-6-10-16(14)19;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyRZHKYHHSXIQYDX-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.67
Rot. Bonds9

About 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide

2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 111946038) has the molecular formula C18H29FIN3O and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID111946038
Molecular FormulaC18H29FIN3O
Molecular Weight449.35 g/mol
Exact Mass449.13
IUPAC Name2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NC1CC1c1ccccc1F.I
InChIInChI=1S/C18H28FN3O.HI/c1-3-20-18(21-11-7-8-12-23-4-2)22-17-13-15(17)14-9-5-6-10-16(14)19;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyRZHKYHHSXIQYDX-UHFFFAOYSA-N
XLogP3.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.67
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

2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405667
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3-methoxypropyl)guanidine
CID 110976217
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111773586
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648061
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109474139
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111776660
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136936
1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111238889
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614790
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide (CID 111946038) is 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide is CCN/C(=N\CCCCOCC)NC1CC1c1ccccc1F.I.
What is the InChIKey of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is RZHKYHHSXIQYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O.HI/c1-3-20-18(21-11-7-8-12-23-4-2)22-17-13-15(17)14-9-5-6-10-16(14)19;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 449.35 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111946038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).