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

C21H27ClIN3O3 — CID 111080792

IUPAC2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(c3cc(Cl)ccc3OC)CCOCC2)cc1.I
InChIInChI=1S/C21H26ClN3O3.HI/c1-26-17-6-4-16(5-7-17)25-20(23)24-14-21(9-11-28-12-10-21)18-13-15(22)3-8-19(18)27-2;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyHKCLWYLHEVSEAC-UHFFFAOYSA-N
MW531.82 g/mol
LogP4.45
Rot. Bonds6

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

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111080792) has the molecular formula C21H27ClIN3O3 and a molecular weight of 531.82 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111080792
Molecular FormulaC21H27ClIN3O3
Molecular Weight531.82 g/mol
Exact Mass531.08
IUPAC Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(c3cc(Cl)ccc3OC)CCOCC2)cc1.I
InChIInChI=1S/C21H26ClN3O3.HI/c1-26-17-6-4-16(5-7-17)25-20(23)24-14-21(9-11-28-12-10-21)18-13-15(22)3-8-19(18)27-2;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyHKCLWYLHEVSEAC-UHFFFAOYSA-N
XLogP4.45
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.82
LogP ≤ 54.45
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

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111080827
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111805275
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
CID 111080809
4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]oxane-4-carboxamide
CID 119119363
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080572
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111961223
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111080792) is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2(c3cc(Cl)ccc3OC)CCOCC2)cc1.I.
What is the InChIKey of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is HKCLWYLHEVSEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3.HI/c1-26-17-6-4-16(5-7-17)25-20(23)24-14-21(9-11-28-12-10-21)18-13-15(22)3-8-19(18)27-2;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 531.82 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111080792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).