2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine

C14H26N8O — CID 89293472

IUPAC2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine
SMILESCC(C)(C)N1CCN(C(=O)Cn2cc(CN=C(N)N)nn2)CC1
InChIInChI=1S/C14H26N8O/c1-14(2,3)21-6-4-20(5-7-21)12(23)10-22-9-11(18-19-22)8-17-13(15)16/h9H,4-8,10H2,1-3H3,(H4,15,16,17)
InChIKeyJQXFYAZTEJPLDU-UHFFFAOYSA-N
MW322.42 g/mol
LogP-1.01
Rot. Bonds4

About 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine

2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine (PubChem CID 89293472) has the molecular formula C14H26N8O and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine
PubChem CID89293472
Molecular FormulaC14H26N8O
Molecular Weight322.42 g/mol
Exact Mass322.22
IUPAC Name2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine
SMILESCC(C)(C)N1CCN(C(=O)Cn2cc(CN=C(N)N)nn2)CC1
InChIInChI=1S/C14H26N8O/c1-14(2,3)21-6-4-20(5-7-21)12(23)10-22-9-11(18-19-22)8-17-13(15)16/h9H,4-8,10H2,1-3H3,(H4,15,16,17)
InChIKeyJQXFYAZTEJPLDU-UHFFFAOYSA-N
XLogP-1.01
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine?
The IUPAC name of 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine (CID 89293472) is 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine?
The canonical SMILES for 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine is CC(C)(C)N1CCN(C(=O)Cn2cc(CN=C(N)N)nn2)CC1.
What is the InChIKey of 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine?
The InChIKey is JQXFYAZTEJPLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N8O/c1-14(2,3)21-6-4-20(5-7-21)12(23)10-22-9-11(18-19-22)8-17-13(15)16/h9H,4-8,10H2,1-3H3,(H4,15,16,17).
What are the key properties of 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine?
2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine has a molecular weight of 322.42 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-tert-butylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methyl]guanidine is sourced from PubChem (CID 89293472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).