2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H27FIN3O2 — CID 110918231

IUPAC2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCC1CCCO1
InChIInChI=1S/C18H26FN3O2.HI/c19-15-4-1-3-14(11-15)18(6-9-23-10-7-18)13-22-17(20)21-12-16-5-2-8-24-16;/h1,3-4,11,16H,2,5-10,12-13H2,(H3,20,21,22);1H
InChIKeySLBQEVJMLWOALW-UHFFFAOYSA-N
MW463.34 g/mol
LogP2.58
Rot. Bonds5

About 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110918231) has the molecular formula C18H27FIN3O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110918231
Molecular FormulaC18H27FIN3O2
Molecular Weight463.34 g/mol
Exact Mass463.11
IUPAC Name2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCC1CCCO1
InChIInChI=1S/C18H26FN3O2.HI/c19-15-4-1-3-14(11-15)18(6-9-23-10-7-18)13-22-17(20)21-12-16-5-2-8-24-16;/h1,3-4,11,16H,2,5-10,12-13H2,(H3,20,21,22);1H
InChIKeySLBQEVJMLWOALW-UHFFFAOYSA-N
XLogP2.58
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080972
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110926616
N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302401
1-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080966
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111639172
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120662757
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111081165
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine
CID 119118912
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
1-(cyclobutylmethyl)-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091583

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110918231) is 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is I.N/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCC1CCCO1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is SLBQEVJMLWOALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2.HI/c19-15-4-1-3-14(11-15)18(6-9-23-10-7-18)13-22-17(20)21-12-16-5-2-8-24-16;/h1,3-4,11,16H,2,5-10,12-13H2,(H3,20,21,22);1H.
What are the key properties of 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 463.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110918231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).