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

C20H33FIN3O2 — CID 111840232

IUPAC1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1cccc(F)c1)NCCCOCC1CCCO1.I
InChIInChI=1S/C20H32FN3O2.HI/c1-2-22-20(23-11-4-8-17-7-3-9-18(21)15-17)24-12-6-13-25-16-19-10-5-14-26-19;/h3,7,9,15,19H,2,4-6,8,10-14,16H2,1H3,(H2,22,23,24);1H
InChIKeyJGHDBLCQOFDIFI-UHFFFAOYSA-N
MW493.41 g/mol
LogP3.52
Rot. Bonds11

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

1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111840232) has the molecular formula C20H33FIN3O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111840232
Molecular FormulaC20H33FIN3O2
Molecular Weight493.41 g/mol
Exact Mass493.16
IUPAC Name1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1cccc(F)c1)NCCCOCC1CCCO1.I
InChIInChI=1S/C20H32FN3O2.HI/c1-2-22-20(23-11-4-8-17-7-3-9-18(21)15-17)24-12-6-13-25-16-19-10-5-14-26-19;/h3,7,9,15,19H,2,4-6,8,10-14,16H2,1H3,(H2,22,23,24);1H
InChIKeyJGHDBLCQOFDIFI-UHFFFAOYSA-N
XLogP3.52
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.52
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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409645
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408901
3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631660
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409344
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111567448
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408721
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111840232) is 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1cccc(F)c1)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is JGHDBLCQOFDIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O2.HI/c1-2-22-20(23-11-4-8-17-7-3-9-18(21)15-17)24-12-6-13-25-16-19-10-5-14-26-19;/h3,7,9,15,19H,2,4-6,8,10-14,16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 493.41 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111840232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).