1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C20H20IN5O — CID 111553146

IUPAC1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C#N)c1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C20H19N5O.HI/c1-22-20(23-12-16-7-5-6-15(10-16)11-21)24-13-18-14-26-19(25-18)17-8-3-2-4-9-17;/h2-10,14H,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyVJYNKJXRCLDACU-UHFFFAOYSA-N
MW473.32 g/mol
LogP3.70
Rot. Bonds5

About 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553146) has the molecular formula C20H20IN5O and a molecular weight of 473.32 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111553146
Molecular FormulaC20H20IN5O
Molecular Weight473.32 g/mol
Exact Mass473.07
IUPAC Name1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C#N)c1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C20H19N5O.HI/c1-22-20(23-12-16-7-5-6-15(10-16)11-21)24-13-18-14-26-19(25-18)17-8-3-2-4-9-17;/h2-10,14H,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyVJYNKJXRCLDACU-UHFFFAOYSA-N
XLogP3.70
TPSA86.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 53.70
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-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553432
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980805
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553876
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111553418
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980820
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551841

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553146) is 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(C#N)c1)NCc1coc(-c2ccccc2)n1.I.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VJYNKJXRCLDACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O.HI/c1-22-20(23-12-16-7-5-6-15(10-16)11-21)24-13-18-14-26-19(25-18)17-8-3-2-4-9-17;/h2-10,14H,12-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 473.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).