3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H26N6O — CID 109382782

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)N(C)CC1CCOC1
InChIInChI=1S/C18H26N6O/c1-3-19-18(23(2)12-15-9-10-25-13-15)20-11-17-22-21-14-24(17)16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H,19,20)
InChIKeyIDCQSUIFZFQAPM-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.70
Rot. Bonds6

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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 109382782) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID109382782
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)N(C)CC1CCOC1
InChIInChI=1S/C18H26N6O/c1-3-19-18(23(2)12-15-9-10-25-13-15)20-11-17-22-21-14-24(17)16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H,19,20)
InChIKeyIDCQSUIFZFQAPM-UHFFFAOYSA-N
XLogP1.70
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381910
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109386916
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111282137
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382738
2-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382124
3-ethyl-1-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382037
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111305690
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382737
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 109386231
3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386804
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109384933

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 109382782) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1-c1ccccc1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is IDCQSUIFZFQAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-3-19-18(23(2)12-15-9-10-25-13-15)20-11-17-22-21-14-24(17)16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H,19,20).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 342.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109382782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).