1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C26H28N6 — CID 111356798

IUPAC1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(Cn2cncn2)c1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N6/c1-27-26(29-16-21-9-8-10-22(15-21)18-32-20-28-19-31-32)30-17-25(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,19-20,25H,16-18H2,1H3,(H2,27,29,30)
InChIKeyAHXNXDWXYAVMJZ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.82
Rot. Bonds8

About 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111356798) has the molecular formula C26H28N6 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111356798
Molecular FormulaC26H28N6
Molecular Weight424.55 g/mol
Exact Mass424.24
IUPAC Name1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(Cn2cncn2)c1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N6/c1-27-26(29-16-21-9-8-10-22(15-21)18-32-20-28-19-31-32)30-17-25(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,19-20,25H,16-18H2,1H3,(H2,27,29,30)
InChIKeyAHXNXDWXYAVMJZ-UHFFFAOYSA-N
XLogP3.82
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.82
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'}

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Related Compounds

2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111225738
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729
2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473379
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111681174
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111322378
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111371744
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276632
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111889991
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278370
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111701443
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651435

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111356798) is 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(Cn2cncn2)c1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is AHXNXDWXYAVMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6/c1-27-26(29-16-21-9-8-10-22(15-21)18-32-20-28-19-31-32)30-17-25(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,19-20,25H,16-18H2,1H3,(H2,27,29,30).
What are the key properties of 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 424.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111356798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).