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

C17H25FIN3O — CID 111136936

IUPAC1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C17H24FN3O.HI/c1-2-19-17(20-11-12-6-5-9-22-12)21-16-10-14(16)13-7-3-4-8-15(13)18;/h3-4,7-8,12,14,16H,2,5-6,9-11H2,1H3,(H2,19,20,21);1H
InChIKeyBNCUTCSHVRQRAV-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.03
Rot. Bonds5

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

1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111136936) has the molecular formula C17H25FIN3O and a molecular weight of 433.31 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111136936
Molecular FormulaC17H25FIN3O
Molecular Weight433.31 g/mol
Exact Mass433.10
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C17H24FN3O.HI/c1-2-19-17(20-11-12-6-5-9-22-12)21-16-10-14(16)13-7-3-4-8-15(13)18;/h3-4,7-8,12,14,16H,2,5-6,9-11H2,1H3,(H2,19,20,21);1H
InChIKeyBNCUTCSHVRQRAV-UHFFFAOYSA-N
XLogP3.03
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.03
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

2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3-methoxypropyl)guanidine
CID 110976217
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111946038
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109474139
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-(2-methoxyethoxy)propyl]guanidine
CID 111405667
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893866
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139219
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
1-cyclopentyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110991164

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111136936) is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is BNCUTCSHVRQRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O.HI/c1-2-19-17(20-11-12-6-5-9-22-12)21-16-10-14(16)13-7-3-4-8-15(13)18;/h3-4,7-8,12,14,16H,2,5-6,9-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 433.31 g/mol, XLogP of 3.03, 5 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)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111136936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).