2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C22H24IN3O3 — CID 111800507

IUPAC2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCOc1cc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)ccc1O.I
InChIInChI=1S/C22H23N3O3.HI/c1-27-21-14-16(10-11-20(21)26)12-13-24-22(23)25-17-6-5-9-19(15-17)28-18-7-3-2-4-8-18;/h2-11,14-15,26H,12-13H2,1H3,(H3,23,24,25);1H
InChIKeyKMRLUHUXNOAIGK-UHFFFAOYSA-N
MW505.36 g/mol
LogP4.78
Rot. Bonds7

About 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111800507) has the molecular formula C22H24IN3O3 and a molecular weight of 505.36 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111800507
Molecular FormulaC22H24IN3O3
Molecular Weight505.36 g/mol
Exact Mass505.09
IUPAC Name2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCOc1cc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)ccc1O.I
InChIInChI=1S/C22H23N3O3.HI/c1-27-21-14-16(10-11-20(21)26)12-13-24-22(23)25-17-6-5-9-19(15-17)28-18-7-3-2-4-8-18;/h2-11,14-15,26H,12-13H2,1H3,(H3,23,24,25);1H
InChIKeyKMRLUHUXNOAIGK-UHFFFAOYSA-N
XLogP4.78
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 54.78
H-Bond Donors ≤ 53
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-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111800494
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802501
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
CID 111459304
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111813337
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
2-[2-(3-chlorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111031316
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
1-(3-phenoxyphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111598315
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111800507) is 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is COc1cc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)ccc1O.I.
What is the InChIKey of 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is KMRLUHUXNOAIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.HI/c1-27-21-14-16(10-11-20(21)26)12-13-24-22(23)25-17-6-5-9-19(15-17)28-18-7-3-2-4-8-18;/h2-11,14-15,26H,12-13H2,1H3,(H3,23,24,25);1H.
What are the key properties of 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 505.36 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111800507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).