2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C21H27IN6 — CID 111172878

IUPAC2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nncn1-c1ccccc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H26N6.HI/c1-17(13-14-18-9-5-3-6-10-18)25-21(22-2)23-15-20-26-24-16-27(20)19-11-7-4-8-12-19;/h3-12,16-17H,13-15H2,1-2H3,(H2,22,23,25);1H
InChIKeyJLGWRHGYOOOJSG-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.57
Rot. Bonds7

About 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111172878) has the molecular formula C21H27IN6 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111172878
Molecular FormulaC21H27IN6
Molecular Weight490.39 g/mol
Exact Mass490.13
IUPAC Name2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nncn1-c1ccccc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H26N6.HI/c1-17(13-14-18-9-5-3-6-10-18)25-21(22-2)23-15-20-26-24-16-27(20)19-11-7-4-8-12-19;/h3-12,16-17H,13-15H2,1-2H3,(H2,22,23,25);1H
InChIKeyJLGWRHGYOOOJSG-UHFFFAOYSA-N
XLogP3.57
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.57
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-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110999308
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111892038
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111358277
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172801
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111202381
2-methyl-1-(4-phenylbutan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111172458

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111172878) is 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nncn1-c1ccccc1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JLGWRHGYOOOJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6.HI/c1-17(13-14-18-9-5-3-6-10-18)25-21(22-2)23-15-20-26-24-16-27(20)19-11-7-4-8-12-19;/h3-12,16-17H,13-15H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111172878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).