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

C21H27IN4OS — CID 111702739

IUPAC2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCC(C)c1ccsc1.I
InChIInChI=1S/C21H26N4OS.HI/c1-15-4-6-17(7-5-15)20-25-19(13-26-20)8-10-23-21(22-3)24-12-16(2)18-9-11-27-14-18;/h4-7,9,11,13-14,16H,8,10,12H2,1-3H3,(H2,22,23,24);1H
InChIKeyLVGWAPDZPHGNJB-UHFFFAOYSA-N
MW510.45 g/mol
LogP4.84
Rot. Bonds7

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

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111702739) has the molecular formula C21H27IN4OS and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111702739
Molecular FormulaC21H27IN4OS
Molecular Weight510.45 g/mol
Exact Mass510.10
IUPAC Name2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCC(C)c1ccsc1.I
InChIInChI=1S/C21H26N4OS.HI/c1-15-4-6-17(7-5-15)20-25-19(13-26-20)8-10-23-21(22-3)24-12-16(2)18-9-11-27-14-18;/h4-7,9,11,13-14,16H,8,10,12H2,1-3H3,(H2,22,23,24);1H
InChIKeyLVGWAPDZPHGNJB-UHFFFAOYSA-N
XLogP4.84
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.84
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

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
2-methyl-1-(4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111943144
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704850
1-(2-methoxyethyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 110941344
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111971933
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939873
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704707
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401281
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111680080
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111359707
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111610669

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111702739) is 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is LVGWAPDZPHGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS.HI/c1-15-4-6-17(7-5-15)20-25-19(13-26-20)8-10-23-21(22-3)24-12-16(2)18-9-11-27-14-18;/h4-7,9,11,13-14,16H,8,10,12H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 510.45 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111702739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).