2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C19H26IN3O2 — CID 111803089

IUPAC2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCOc1cccc(C(O)C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-13(2)14-6-4-8-16(10-14)22-19(20)21-12-18(23)15-7-5-9-17(11-15)24-3;/h4-11,13,18,23H,12H2,1-3H3,(H3,20,21,22);1H
InChIKeyXBRQVFRRJIAEKI-UHFFFAOYSA-N
MW455.34 g/mol
LogP3.90
Rot. Bonds6

About 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111803089) has the molecular formula C19H26IN3O2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111803089
Molecular FormulaC19H26IN3O2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCOc1cccc(C(O)C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-13(2)14-6-4-8-16(10-14)22-19(20)21-12-18(23)15-7-5-9-17(11-15)24-3;/h4-11,13,18,23H,12H2,1-3H3,(H3,20,21,22);1H
InChIKeyXBRQVFRRJIAEKI-UHFFFAOYSA-N
XLogP3.90
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.90
H-Bond Donors ≤ 53
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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111803114
1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803076
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111803130
2-(2-methoxy-2-phenylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111043614
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111082492
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043065
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111082493
2-(3-hydroxy-2-phenylpropyl)-1-(3-methoxyphenyl)guanidine
CID 111800004
1-(cyclobutylmethyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803150
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
2-[2-(3-fluorophenoxy)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111820519

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111803089) is 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is COc1cccc(C(O)C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I.
What is the InChIKey of 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is XBRQVFRRJIAEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-13(2)14-6-4-8-16(10-14)22-19(20)21-12-18(23)15-7-5-9-17(11-15)24-3;/h4-11,13,18,23H,12H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111803089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).