1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C20H31FIN3O2 — CID 111648061

IUPAC1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOC1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C20H30FN3O2.HI/c1-2-22-20(23-9-5-10-25-13-15-8-11-26-14-15)24-19-12-17(19)16-6-3-4-7-18(16)21;/h3-4,6-7,15,17,19H,2,5,8-14H2,1H3,(H2,22,23,24);1H
InChIKeyGTOQCCZMJSEREU-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.30
Rot. Bonds9

About 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111648061) has the molecular formula C20H31FIN3O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111648061
Molecular FormulaC20H31FIN3O2
Molecular Weight491.39 g/mol
Exact Mass491.14
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOC1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C20H30FN3O2.HI/c1-2-22-20(23-9-5-10-25-13-15-8-11-26-14-15)24-19-12-17(19)16-6-3-4-7-18(16)21;/h3-4,6-7,15,17,19H,2,5,8-14H2,1H3,(H2,22,23,24);1H
InChIKeyGTOQCCZMJSEREU-UHFFFAOYSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111946038
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-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647302
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111646771
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136936
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646328
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646773
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111773586
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647183

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111648061) is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOC1)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is GTOQCCZMJSEREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O2.HI/c1-2-22-20(23-9-5-10-25-13-15-8-11-26-14-15)24-19-12-17(19)16-6-3-4-7-18(16)21;/h3-4,6-7,15,17,19H,2,5,8-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 491.39 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111648061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).