2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C23H30N6 — CID 111516873

IUPAC2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCCCn1cnnc1
InChIInChI=1S/C23H30N6/c1-2-24-23(25-15-9-10-16-29-18-27-28-19-29)26-17-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,18-19,22H,2,9-10,15-17H2,1H3,(H2,24,25,26)
InChIKeyAPDXLHQVOJXKPZ-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.45
Rot. Bonds10

About 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111516873) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111516873
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCCCn1cnnc1
InChIInChI=1S/C23H30N6/c1-2-24-23(25-15-9-10-16-29-18-27-28-19-29)26-17-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,18-19,22H,2,9-10,15-17H2,1H3,(H2,24,25,26)
InChIKeyAPDXLHQVOJXKPZ-UHFFFAOYSA-N
XLogP3.45
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513002
2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111492792
2-(2,2-diphenylethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111357126
2-(2,2-diphenylethyl)-1,3-diethylguanidine
CID 110924816
1-ethyl-3-(2-phenylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111510581
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
2-(2,2-diphenylethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111356952
2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516440
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111356985
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109410461
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530900
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111516873) is 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCCCn1cnnc1.
What is the InChIKey of 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is APDXLHQVOJXKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-2-24-23(25-15-9-10-16-29-18-27-28-19-29)26-17-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,18-19,22H,2,9-10,15-17H2,1H3,(H2,24,25,26).
What are the key properties of 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 390.54 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111516873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).