2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C22H29ClIN3O2 — CID 111080802

IUPAC2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCOc1ccc(Cl)cc1C1(C/N=C(\N)Nc2cc(C)cc(C)c2)CCOCC1.I
InChIInChI=1S/C22H28ClN3O2.HI/c1-15-10-16(2)12-18(11-15)26-21(24)25-14-22(6-8-28-9-7-22)19-13-17(23)4-5-20(19)27-3;/h4-5,10-13H,6-9,14H2,1-3H3,(H3,24,25,26);1H
InChIKeyFOEZUDUPBMIULG-UHFFFAOYSA-N
MW529.85 g/mol
LogP5.06
Rot. Bonds5

About 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111080802) has the molecular formula C22H29ClIN3O2 and a molecular weight of 529.85 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111080802
Molecular FormulaC22H29ClIN3O2
Molecular Weight529.85 g/mol
Exact Mass529.10
IUPAC Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCOc1ccc(Cl)cc1C1(C/N=C(\N)Nc2cc(C)cc(C)c2)CCOCC1.I
InChIInChI=1S/C22H28ClN3O2.HI/c1-15-10-16(2)12-18(11-15)26-21(24)25-14-22(6-8-28-9-7-22)19-13-17(23)4-5-20(19)27-3;/h4-5,10-13H,6-9,14H2,1-3H3,(H3,24,25,26);1H
InChIKeyFOEZUDUPBMIULG-UHFFFAOYSA-N
XLogP5.06
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 55.06
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-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111080792
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111080827
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
CID 111080809
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111805275
1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081220
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111961223
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111393274
1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081399

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111080802) is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is COc1ccc(Cl)cc1C1(C/N=C(\N)Nc2cc(C)cc(C)c2)CCOCC1.I.
What is the InChIKey of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is FOEZUDUPBMIULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2.HI/c1-15-10-16(2)12-18(11-15)26-21(24)25-14-22(6-8-28-9-7-22)19-13-17(23)4-5-20(19)27-3;/h4-5,10-13H,6-9,14H2,1-3H3,(H3,24,25,26);1H.
What are the key properties of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 529.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111080802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).