1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

C22H27IN4O2 — CID 111216452

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCc1ccccc1OC.I
InChIInChI=1S/C22H26N4O2.HI/c1-16-8-10-17(11-9-16)21-26-19(15-28-21)12-13-24-22(23-2)25-14-18-6-4-5-7-20(18)27-3;/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyKYRSVTXZEWZSOU-UHFFFAOYSA-N
MW506.39 g/mol
LogP4.18
Rot. Bonds7

About 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111216452) has the molecular formula C22H27IN4O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111216452
Molecular FormulaC22H27IN4O2
Molecular Weight506.39 g/mol
Exact Mass506.12
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCc1ccccc1OC.I
InChIInChI=1S/C22H26N4O2.HI/c1-16-8-10-17(11-9-16)21-26-19(15-28-21)12-13-24-22(23-2)25-14-18-6-4-5-7-20(18)27-3;/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyKYRSVTXZEWZSOU-UHFFFAOYSA-N
XLogP4.18
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.18
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-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111359707
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376833
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111281704
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111339894
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111601652
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111590944
1-(2-methoxyethyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 110941344
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111590730
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553305
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111216452) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is KYRSVTXZEWZSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.HI/c1-16-8-10-17(11-9-16)21-26-19(15-28-21)12-13-24-22(23-2)25-14-18-6-4-5-7-20(18)27-3;/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111216452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).