3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine

C17H26N6O — CID 111281729

IUPAC3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nncn1CC)N(C)Cc1ccccc1OC
InChIInChI=1S/C17H26N6O/c1-5-18-17(19-11-16-21-20-13-23(16)6-2)22(3)12-14-9-7-8-10-15(14)24-4/h7-10,13H,5-6,11-12H2,1-4H3,(H,18,19)
InChIKeyYTAJZZNJMQOVJF-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.90
Rot. Bonds7

About 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine

3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine (PubChem CID 111281729) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
PubChem CID111281729
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nncn1CC)N(C)Cc1ccccc1OC
InChIInChI=1S/C17H26N6O/c1-5-18-17(19-11-16-21-20-13-23(16)6-2)22(3)12-14-9-7-8-10-15(14)24-4/h7-10,13H,5-6,11-12H2,1-4H3,(H,18,19)
InChIKeyYTAJZZNJMQOVJF-UHFFFAOYSA-N
XLogP1.90
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.90
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

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111282137
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111294681
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine
CID 109391084
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111293803
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281518
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 111275016
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281310
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine
CID 111281517
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine;hydroiodide
CID 111281516

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine (CID 111281729) is 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine is CCN/C(=N\Cc1nncn1CC)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The InChIKey is YTAJZZNJMQOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-5-18-17(19-11-16-21-20-13-23(16)6-2)22(3)12-14-9-7-8-10-15(14)24-4/h7-10,13H,5-6,11-12H2,1-4H3,(H,18,19).
What are the key properties of 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine has a molecular weight of 330.44 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111281729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).