2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C21H22IN3O3 — CID 111813337

IUPAC2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(O)c(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.I
InChIInChI=1S/C21H21N3O3.HI/c1-26-18-10-11-20(25)15(12-18)14-23-21(22)24-16-6-5-9-19(13-16)27-17-7-3-2-4-8-17;/h2-13,25H,14H2,1H3,(H3,22,23,24);1H
InChIKeyDDTGAPNBFHEOOE-UHFFFAOYSA-N
MW491.33 g/mol
LogP4.74
Rot. Bonds6

About 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111813337) has the molecular formula C21H22IN3O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111813337
Molecular FormulaC21H22IN3O3
Molecular Weight491.33 g/mol
Exact Mass491.07
IUPAC Name2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(O)c(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.I
InChIInChI=1S/C21H21N3O3.HI/c1-26-18-10-11-20(25)15(12-18)14-23-21(22)24-16-6-5-9-19(13-16)27-17-7-3-2-4-8-17;/h2-13,25H,14H2,1H3,(H3,22,23,24);1H
InChIKeyDDTGAPNBFHEOOE-UHFFFAOYSA-N
XLogP4.74
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813301
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813357
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111800507
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813379
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111803114

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111813337) is 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is COc1ccc(O)c(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.I.
What is the InChIKey of 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is DDTGAPNBFHEOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.HI/c1-26-18-10-11-20(25)15(12-18)14-23-21(22)24-16-6-5-9-19(13-16)27-17-7-3-2-4-8-17;/h2-13,25H,14H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 491.33 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111813337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).