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

C23H31FIN3O2 — CID 111276396

IUPAC1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCC1(c2ccc(F)cc2)CCOCC1.I
InChIInChI=1S/C23H30FN3O2.HI/c1-18-3-9-21(10-4-18)29-16-13-26-22(25-2)27-17-23(11-14-28-15-12-23)19-5-7-20(24)8-6-19;/h3-10H,11-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyPQKFOYIAZJXTDW-UHFFFAOYSA-N
MW527.42 g/mol
LogP4.04
Rot. Bonds7

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

1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111276396) has the molecular formula C23H31FIN3O2 and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111276396
Molecular FormulaC23H31FIN3O2
Molecular Weight527.42 g/mol
Exact Mass527.14
IUPAC Name1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCC1(c2ccc(F)cc2)CCOCC1.I
InChIInChI=1S/C23H30FN3O2.HI/c1-18-3-9-21(10-4-18)29-16-13-26-22(25-2)27-17-23(11-14-28-15-12-23)19-5-7-20(24)8-6-19;/h3-10H,11-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyPQKFOYIAZJXTDW-UHFFFAOYSA-N
XLogP4.04
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.04
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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111410658
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976132
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004794
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111956682

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111276396) is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCC1(c2ccc(F)cc2)CCOCC1.I.
What is the InChIKey of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is PQKFOYIAZJXTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2.HI/c1-18-3-9-21(10-4-18)29-16-13-26-22(25-2)27-17-23(11-14-28-15-12-23)19-5-7-20(24)8-6-19;/h3-10H,11-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 527.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).