1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide

C19H22IN5O — CID 111076166

IUPAC1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCc2nc(C)no2)Nc2ccccc2)cc1.I
InChIInChI=1S/C19H21N5O.HI/c1-14-8-10-16(11-9-14)12-20-19(23-17-6-4-3-5-7-17)21-13-18-22-15(2)24-25-18;/h3-11H,12-13H2,1-2H3,(H2,20,21,23);1H
InChIKeyJEGSQSACYWCCMV-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.06
Rot. Bonds5

About 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide (PubChem CID 111076166) has the molecular formula C19H22IN5O and a molecular weight of 463.32 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
PubChem CID111076166
Molecular FormulaC19H22IN5O
Molecular Weight463.32 g/mol
Exact Mass463.09
IUPAC Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCc2nc(C)no2)Nc2ccccc2)cc1.I
InChIInChI=1S/C19H21N5O.HI/c1-14-8-10-16(11-9-14)12-20-19(23-17-6-4-3-5-7-17)21-13-18-22-15(2)24-25-18;/h3-11H,12-13H2,1-2H3,(H2,20,21,23);1H
InChIKeyJEGSQSACYWCCMV-UHFFFAOYSA-N
XLogP4.06
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.06
H-Bond Donors ≤ 52
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

1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
4-[[[ethylamino-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874056
2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111427086
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111862530
1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide
CID 110029061
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
CID 111076145
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylguanidine
CID 103643251
1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 3710493
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide?
The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide (CID 111076166) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide is Cc1ccc(C/N=C(\NCc2nc(C)no2)Nc2ccccc2)cc1.I.
What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide?
The InChIKey is JEGSQSACYWCCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.HI/c1-14-8-10-16(11-9-14)12-20-19(23-17-6-4-3-5-7-17)21-13-18-22-15(2)24-25-18;/h3-11H,12-13H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide?
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide has a molecular weight of 463.32 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 111076166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).