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

C19H20ClIN4O — CID 111553678

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C19H19ClN4O.HI/c1-21-19(22-11-14-7-9-16(20)10-8-14)23-12-17-13-25-18(24-17)15-5-3-2-4-6-15;/h2-10,13H,11-12H2,1H3,(H2,21,22,23);1H
InChIKeyVQKBGANNWAONGG-UHFFFAOYSA-N
MW482.75 g/mol
LogP4.48
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553678) has the molecular formula C19H20ClIN4O and a molecular weight of 482.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111553678
Molecular FormulaC19H20ClIN4O
Molecular Weight482.75 g/mol
Exact Mass482.04
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C19H19ClN4O.HI/c1-21-19(22-11-14-7-9-16(20)10-8-14)23-12-17-13-25-18(24-17)15-5-3-2-4-6-15;/h2-10,13H,11-12H2,1H3,(H2,21,22,23);1H
InChIKeyVQKBGANNWAONGG-UHFFFAOYSA-N
XLogP4.48
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.75
LogP ≤ 54.48
H-Bond Donors ≤ 52
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

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553910
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553876
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
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111551811
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980632
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980820
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980805
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551841
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551786
N,N-diethyl-4-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111553741
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553678) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Cl)cc1)NCc1coc(-c2ccccc2)n1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VQKBGANNWAONGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O.HI/c1-21-19(22-11-14-7-9-16(20)10-8-14)23-12-17-13-25-18(24-17)15-5-3-2-4-6-15;/h2-10,13H,11-12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 482.75 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).