2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide

C24H26IN5O — CID 111590510

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc2cccnc12)NCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C24H25N5O.HI/c1-17-8-10-20(11-9-17)23-29-21(16-30-23)15-28-24(25-2)27-14-12-19-6-3-5-18-7-4-13-26-22(18)19;/h3-11,13,16H,12,14-15H2,1-2H3,(H2,25,27,28);1H
InChIKeyIWXYUDNTZWHLQO-UHFFFAOYSA-N
MW527.41 g/mol
LogP4.72
Rot. Bonds6

About 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 111590510) has the molecular formula C24H26IN5O and a molecular weight of 527.41 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
PubChem CID111590510
Molecular FormulaC24H26IN5O
Molecular Weight527.41 g/mol
Exact Mass527.12
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc2cccnc12)NCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C24H25N5O.HI/c1-17-8-10-20(11-9-17)23-29-21(16-30-23)15-28-24(25-2)27-14-12-19-6-3-5-18-7-4-13-26-22(18)19;/h3-11,13,16H,12,14-15H2,1-2H3,(H2,25,27,28);1H
InChIKeyIWXYUDNTZWHLQO-UHFFFAOYSA-N
XLogP4.72
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.72
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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111937918
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
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-pyridin-2-ylethyl)-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111193893
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-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591217
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590926
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111216452
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
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-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111276440

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 111590510) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cccc2cccnc12)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-quinolin-8-ylethyl)guanidine;hydroiodide?
The InChIKey is IWXYUDNTZWHLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O.HI/c1-17-8-10-20(11-9-17)23-29-21(16-30-23)15-28-24(25-2)27-14-12-19-6-3-5-18-7-4-13-26-22(18)19;/h3-11,13,16H,12,14-15H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111590510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).