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

C24H31IN4O4 — CID 111590944

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C24H30N4O4.HI/c1-16-6-8-18(9-7-16)23-28-19(15-32-23)14-27-24(25-2)26-13-12-17-10-11-20(29-3)22(31-5)21(17)30-4;/h6-11,15H,12-14H2,1-5H3,(H2,25,26,27);1H
InChIKeyGVODPUBMROHDTH-UHFFFAOYSA-N
MW566.44 g/mol
LogP4.20
Rot. Bonds9

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111590944) has the molecular formula C24H31IN4O4 and a molecular weight of 566.44 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111590944
Molecular FormulaC24H31IN4O4
Molecular Weight566.44 g/mol
Exact Mass566.14
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C24H30N4O4.HI/c1-16-6-8-18(9-7-16)23-28-19(15-32-23)14-27-24(25-2)26-13-12-17-10-11-20(29-3)22(31-5)21(17)30-4;/h6-11,15H,12-14H2,1-5H3,(H2,25,26,27);1H
InChIKeyGVODPUBMROHDTH-UHFFFAOYSA-N
XLogP4.20
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111216452
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111590730
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592109
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590527
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111590510
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111552989
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553305
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590926
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111590944) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCc1coc(-c2ccc(C)cc2)n1.I.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is GVODPUBMROHDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4.HI/c1-16-6-8-18(9-7-16)23-28-19(15-32-23)14-27-24(25-2)26-13-12-17-10-11-20(29-3)22(31-5)21(17)30-4;/h6-11,15H,12-14H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 566.44 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111590944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).