2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C20H28IN3O2 — CID 111082492

IUPAC2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1cccc(OCC(O)C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I
InChIInChI=1S/C20H27N3O2.HI/c1-14(2)16-7-5-8-17(11-16)23-20(21)22-12-18(24)13-25-19-9-4-6-15(3)10-19;/h4-11,14,18,24H,12-13H2,1-3H3,(H3,21,22,23);1H
InChIKeyDCDXSNPAFZUXSV-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.90
Rot. Bonds7

About 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111082492) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111082492
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1cccc(OCC(O)C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I
InChIInChI=1S/C20H27N3O2.HI/c1-14(2)16-7-5-8-17(11-16)23-20(21)22-12-18(24)13-25-19-9-4-6-15(3)10-19;/h4-11,14,18,24H,12-13H2,1-3H3,(H3,21,22,23);1H
InChIKeyDCDXSNPAFZUXSV-UHFFFAOYSA-N
XLogP3.90
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
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-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111082493
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599592
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111082490
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111803089
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136921177
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111082460
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
2-[2-(3-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111465350

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111082492) is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is Cc1cccc(OCC(O)C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I.
What is the InChIKey of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is DCDXSNPAFZUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-14(2)16-7-5-8-17(11-16)23-20(21)22-12-18(24)13-25-19-9-4-6-15(3)10-19;/h4-11,14,18,24H,12-13H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111082492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).