1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C21H27FIN3O3 — CID 111080572

IUPAC1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2(c3ccc(F)cc3)CCOCC2)c1.I
InChIInChI=1S/C21H26FN3O3.HI/c1-26-17-7-8-19(27-2)18(13-17)25-20(23)24-14-21(9-11-28-12-10-21)15-3-5-16(22)6-4-15;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyLNGHNDVDZZOMNI-UHFFFAOYSA-N
MW515.37 g/mol
LogP3.94
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111080572) has the molecular formula C21H27FIN3O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111080572
Molecular FormulaC21H27FIN3O3
Molecular Weight515.37 g/mol
Exact Mass515.11
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2(c3ccc(F)cc3)CCOCC2)c1.I
InChIInChI=1S/C21H26FN3O3.HI/c1-26-17-7-8-19(27-2)18(13-17)25-20(23)24-14-21(9-11-28-12-10-21)15-3-5-16(22)6-4-15;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyLNGHNDVDZZOMNI-UHFFFAOYSA-N
XLogP3.94
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080966
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111078988
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111081333
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(2-methoxyphenyl)guanidine
CID 111818286
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111080792
1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058072
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027875

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111080572) is 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CC2(c3ccc(F)cc3)CCOCC2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is LNGHNDVDZZOMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3.HI/c1-26-17-7-8-19(27-2)18(13-17)25-20(23)24-14-21(9-11-28-12-10-21)15-3-5-16(22)6-4-15;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 515.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111080572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).