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

C19H23IN6 — CID 111136322

IUPAC2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1nncn1-c1ccccc1.I
InChIInChI=1S/C19H22N6.HI/c1-20-19(21-13-12-16-8-4-2-5-9-16)22-14-18-24-23-15-25(18)17-10-6-3-7-11-17;/h2-11,15H,12-14H2,1H3,(H2,20,21,22);1H
InChIKeyJPKSBLDAYQBLNU-UHFFFAOYSA-N
MW462.34 g/mol
LogP2.79
Rot. Bonds6

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

2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111136322) has the molecular formula C19H23IN6 and a molecular weight of 462.34 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111136322
Molecular FormulaC19H23IN6
Molecular Weight462.34 g/mol
Exact Mass462.10
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1nncn1-c1ccccc1.I
InChIInChI=1S/C19H22N6.HI/c1-20-19(21-13-12-16-8-4-2-5-9-16)22-14-18-24-23-15-25(18)17-10-6-3-7-11-17;/h2-11,15H,12-14H2,1H3,(H2,20,21,22);1H
InChIKeyJPKSBLDAYQBLNU-UHFFFAOYSA-N
XLogP2.79
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 52.79
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-tert-butylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111892038
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111358277
2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111172878
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193790
2-methyl-1-(2-phenylsulfanylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111373246
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111562527
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111932589
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110996704
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135550
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066069

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111136322) is 2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCc1nncn1-c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JPKSBLDAYQBLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6.HI/c1-20-19(21-13-12-16-8-4-2-5-9-16)22-14-18-24-23-15-25(18)17-10-6-3-7-11-17;/h2-11,15H,12-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 462.34 g/mol, XLogP of 2.79, 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-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111136322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).