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

C20H25ClIN3O2 — CID 111805275

IUPAC2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(c3ccccc3Cl)CCOCC2)cc1.I
InChIInChI=1S/C20H24ClN3O2.HI/c1-25-16-8-6-15(7-9-16)24-19(22)23-14-20(10-12-26-13-11-20)17-4-2-3-5-18(17)21;/h2-9H,10-14H2,1H3,(H3,22,23,24);1H
InChIKeyQEQANWYNYAVQFT-UHFFFAOYSA-N
MW501.80 g/mol
LogP4.44
Rot. Bonds5

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

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111805275) has the molecular formula C20H25ClIN3O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111805275
Molecular FormulaC20H25ClIN3O2
Molecular Weight501.80 g/mol
Exact Mass501.07
IUPAC Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(c3ccccc3Cl)CCOCC2)cc1.I
InChIInChI=1S/C20H24ClN3O2.HI/c1-25-16-8-6-15(7-9-16)24-19(22)23-14-20(10-12-26-13-11-20)17-4-2-3-5-18(17)21;/h2-9H,10-14H2,1H3,(H3,22,23,24);1H
InChIKeyQEQANWYNYAVQFT-UHFFFAOYSA-N
XLogP4.44
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.80
LogP ≤ 54.44
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
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111464779
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
2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111068034
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111805279
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111080827
1-(4-methoxyphenyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111818134
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111805275) is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2(c3ccccc3Cl)CCOCC2)cc1.I.
What is the InChIKey of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is QEQANWYNYAVQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2.HI/c1-25-16-8-6-15(7-9-16)24-19(22)23-14-20(10-12-26-13-11-20)17-4-2-3-5-18(17)21;/h2-9H,10-14H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 501.80 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111805275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).