1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C23H37N7 — CID 111411107

IUPAC1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCc1nnc(C)n1C
InChIInChI=1S/C23H37N7/c1-4-5-13-24-23(26-17-22-28-27-19(2)29(22)3)25-16-20-9-11-21(12-10-20)18-30-14-7-6-8-15-30/h9-12H,4-8,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyOIGWXVFMAYPNCR-UHFFFAOYSA-N
MW411.60 g/mol
LogP3.14
Rot. Bonds9

About 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411107) has the molecular formula C23H37N7 and a molecular weight of 411.60 g/mol. Its IUPAC name is 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411107
Molecular FormulaC23H37N7
Molecular Weight411.60 g/mol
Exact Mass411.31
IUPAC Name1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCc1nnc(C)n1C
InChIInChI=1S/C23H37N7/c1-4-5-13-24-23(26-17-22-28-27-19(2)29(22)3)25-16-20-9-11-21(12-10-20)18-30-14-7-6-8-15-30/h9-12H,4-8,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyOIGWXVFMAYPNCR-UHFFFAOYSA-N
XLogP3.14
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873866
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900313
1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111174817
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394054
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244140
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111766090
2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111947628
2-benzyl-1-(4-cyclopentylbutyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111609014
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111753599

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111411107) is 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCc1nnc(C)n1C.
What is the InChIKey of 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is OIGWXVFMAYPNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7/c1-4-5-13-24-23(26-17-22-28-27-19(2)29(22)3)25-16-20-9-11-21(12-10-20)18-30-14-7-6-8-15-30/h9-12H,4-8,13-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 411.60 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).