1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H28N6O2 — CID 111297747

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2nncn2C)cc1OCC
InChIInChI=1S/C18H28N6O2/c1-6-25-15-9-8-14(10-16(15)26-7-2)13(3)22-18(19-4)20-11-17-23-21-12-24(17)5/h8-10,12-13H,6-7,11H2,1-5H3,(H2,19,20,22)
InChIKeyNJQOJPYCMZYPEU-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.04
Rot. Bonds8

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

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111297747) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111297747
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2nncn2C)cc1OCC
InChIInChI=1S/C18H28N6O2/c1-6-25-15-9-8-14(10-16(15)26-7-2)13(3)22-18(19-4)20-11-17-23-21-12-24(17)5/h8-10,12-13H,6-7,11H2,1-5H3,(H2,19,20,22)
InChIKeyNJQOJPYCMZYPEU-UHFFFAOYSA-N
XLogP2.04
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.04
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'}

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Related Compounds

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111298249
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111514723
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111297983
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111297987
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 119129786
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111297736
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111297759
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298247
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111298190
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111298070

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111297747) is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCOc1ccc(C(C)N/C(=N/C)NCc2nncn2C)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is NJQOJPYCMZYPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-6-25-15-9-8-14(10-16(15)26-7-2)13(3)22-18(19-4)20-11-17-23-21-12-24(17)5/h8-10,12-13H,6-7,11H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 360.46 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111297747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).