1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide

C23H26IN3O — CID 111077332

IUPAC1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCc2ccccc2CO)Nc2ccccc2)cc1.I
InChIInChI=1S/C23H25N3O.HI/c1-18-11-13-19(14-12-18)15-24-23(26-22-9-3-2-4-10-22)25-16-20-7-5-6-8-21(20)17-27;/h2-14,27H,15-17H2,1H3,(H2,24,25,26);1H
InChIKeyLKBOCGPTBBVBOW-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.86
Rot. Bonds6

About 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide

1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide (PubChem CID 111077332) has the molecular formula C23H26IN3O and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
PubChem CID111077332
Molecular FormulaC23H26IN3O
Molecular Weight487.39 g/mol
Exact Mass487.11
IUPAC Name1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCc2ccccc2CO)Nc2ccccc2)cc1.I
InChIInChI=1S/C23H25N3O.HI/c1-18-11-13-19(14-12-18)15-24-23(26-22-9-3-2-4-10-22)25-16-20-7-5-6-8-21(20)17-27;/h2-14,27H,15-17H2,1H3,(H2,24,25,26);1H
InChIKeyLKBOCGPTBBVBOW-UHFFFAOYSA-N
XLogP4.86
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 110955032
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111076166
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide
CID 110029061
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111086792
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide (CID 111077332) is 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide is Cc1ccc(C/N=C(\NCc2ccccc2CO)Nc2ccccc2)cc1.I.
What is the InChIKey of 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide?
The InChIKey is LKBOCGPTBBVBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.HI/c1-18-11-13-19(14-12-18)15-24-23(26-22-9-3-2-4-10-22)25-16-20-7-5-6-8-21(20)17-27;/h2-14,27H,15-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide?
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 111077332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).