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

C22H27IN4 — CID 111937918

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc2cccnc12)NCc1ccc(C)cc1C.I
InChIInChI=1S/C22H26N4.HI/c1-16-9-10-20(17(2)14-16)15-26-22(23-3)25-13-11-19-7-4-6-18-8-5-12-24-21(18)19;/h4-10,12,14H,11,13,15H2,1-3H3,(H2,23,25,26);1H
InChIKeyXOZWNVIYHNMALH-UHFFFAOYSA-N
MW474.39 g/mol
LogP4.38
Rot. Bonds5

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

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 111937918) has the molecular formula C22H27IN4 and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
PubChem CID111937918
Molecular FormulaC22H27IN4
Molecular Weight474.39 g/mol
Exact Mass474.13
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc2cccnc12)NCc1ccc(C)cc1C.I
InChIInChI=1S/C22H26N4.HI/c1-16-9-10-20(17(2)14-16)15-26-22(23-3)25-13-11-19-7-4-6-18-8-5-12-24-21(18)19;/h4-10,12,14H,11,13,15H2,1-3H3,(H2,23,25,26);1H
InChIKeyXOZWNVIYHNMALH-UHFFFAOYSA-N
XLogP4.38
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 111388472
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111590510
2-methyl-1-(2-pyridin-2-ylethyl)-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111193893
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111276440
2-methyl-1-[(4-methylphenyl)methyl]-3-(quinolin-8-ylmethyl)guanidine
CID 111243449
1-amino-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 116510983
2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268199
1-(3-methoxypropyl)-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 110976485
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 111339049
2-methyl-1-(3-methylbutan-2-yl)-3-(2-quinolin-8-ylethyl)guanidine
CID 111002709
1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111937862
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111673037

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 111937918) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cccc2cccnc12)NCc1ccc(C)cc1C.I.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The InChIKey is XOZWNVIYHNMALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4.HI/c1-16-9-10-20(17(2)14-16)15-26-22(23-3)25-13-11-19-7-4-6-18-8-5-12-24-21(18)19;/h4-10,12,14H,11,13,15H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111937918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).