2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C21H27ClIN3O — CID 111081118

IUPAC2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCCc1ccccc1
InChIInChI=1S/C21H26ClN3O.HI/c22-19-8-4-7-18(15-19)21(10-13-26-14-11-21)16-25-20(23)24-12-9-17-5-2-1-3-6-17;/h1-8,15H,9-14,16H2,(H3,23,24,25);1H
InChIKeyVKYVYARBVFEAGN-UHFFFAOYSA-N
MW499.82 g/mol
LogP4.15
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111081118) has the molecular formula C21H27ClIN3O and a molecular weight of 499.82 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111081118
Molecular FormulaC21H27ClIN3O
Molecular Weight499.82 g/mol
Exact Mass499.09
IUPAC Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCCc1ccccc1
InChIInChI=1S/C21H26ClN3O.HI/c22-19-8-4-7-18(15-19)21(10-13-26-14-11-21)16-25-20(23)24-12-9-17-5-2-1-3-6-17;/h1-8,15H,9-14,16H2,(H3,23,24,25);1H
InChIKeyVKYVYARBVFEAGN-UHFFFAOYSA-N
XLogP4.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.82
LogP ≤ 54.15
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-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine
CID 110918050
1-butyl-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111640337
1-[2-(3-chlorophenyl)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111031333
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110926667
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111098630
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111080955
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111081165
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111081389
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111081390
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119148136

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111081118) is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCCc1ccccc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is VKYVYARBVFEAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O.HI/c22-19-8-4-7-18(15-19)21(10-13-26-14-11-21)16-25-20(23)24-12-9-17-5-2-1-3-6-17;/h1-8,15H,9-14,16H2,(H3,23,24,25);1H.
What are the key properties of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 499.82 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111081118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).