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

C20H33FIN3O — CID 111715553

IUPAC1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NC1CC1c1ccccc1F.I
InChIInChI=1S/C20H32FN3O.HI/c1-4-22-20(23-13-15(9-10-25)11-14(2)3)24-19-12-17(19)16-7-5-6-8-18(16)21;/h5-8,14-15,17,19,25H,4,9-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyYMQYLHSNDVPOLO-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.90
Rot. Bonds9

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

1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111715553) has the molecular formula C20H33FIN3O and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111715553
Molecular FormulaC20H33FIN3O
Molecular Weight477.41 g/mol
Exact Mass477.17
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NC1CC1c1ccccc1F.I
InChIInChI=1S/C20H32FN3O.HI/c1-4-22-20(23-13-15(9-10-25)11-14(2)3)24-19-12-17(19)16-7-5-6-8-18(16)21;/h5-8,14-15,17,19,25H,4,9-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyYMQYLHSNDVPOLO-UHFFFAOYSA-N
XLogP3.90
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.90
H-Bond Donors ≤ 53
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-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109474139
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
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-methoxypropyl)guanidine
CID 110976217
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111946038
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136936
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614790
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941155
1-ethyl-2-(2-methylpropyl)-3-(2-phenylcyclopropyl)guanidine
CID 111180959
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111546712

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111715553) is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is YMQYLHSNDVPOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O.HI/c1-4-22-20(23-13-15(9-10-25)11-14(2)3)24-19-12-17(19)16-7-5-6-8-18(16)21;/h5-8,14-15,17,19,25H,4,9-13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 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-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111715553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).