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

C22H29FIN3O — CID 111080972

IUPAC2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC2(c3cccc(F)c3)CCOCC2)c1.I
InChIInChI=1S/C22H28FN3O.HI/c1-16(2)17-5-3-8-20(13-17)26-21(24)25-15-22(9-11-27-12-10-22)18-6-4-7-19(23)14-18;/h3-8,13-14,16H,9-12,15H2,1-2H3,(H3,24,25,26);1H
InChIKeyTVSFQBMZATXUAU-UHFFFAOYSA-N
MW497.40 g/mol
LogP5.04
Rot. Bonds5

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

2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111080972) has the molecular formula C22H29FIN3O and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111080972
Molecular FormulaC22H29FIN3O
Molecular Weight497.40 g/mol
Exact Mass497.13
IUPAC Name2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC2(c3cccc(F)c3)CCOCC2)c1.I
InChIInChI=1S/C22H28FN3O.HI/c1-16(2)17-5-3-8-20(13-17)26-21(24)25-15-22(9-11-27-12-10-22)18-6-4-7-19(23)14-18;/h3-8,13-14,16H,9-12,15H2,1-2H3,(H3,24,25,26);1H
InChIKeyTVSFQBMZATXUAU-UHFFFAOYSA-N
XLogP5.04
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.04
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-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 119148133
1-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080966
2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088658
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918231
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
1-(4-propan-2-yloxyphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080899
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111080955
2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111068097
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110033056

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111080972) is 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC2(c3cccc(F)c3)CCOCC2)c1.I.
What is the InChIKey of 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is TVSFQBMZATXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O.HI/c1-16(2)17-5-3-8-20(13-17)26-21(24)25-15-22(9-11-27-12-10-22)18-6-4-7-19(23)14-18;/h3-8,13-14,16H,9-12,15H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 497.40 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111080972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).