1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C16H22N6O2 — CID 111379835

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N6O2/c1-3-17-16(19-9-15-21-20-10-22(15)2)18-7-6-12-4-5-13-14(8-12)24-11-23-13/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H2,17,18,19)
InChIKeyIOWZLVALPKZSOW-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.84
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111379835) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111379835
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N6O2/c1-3-17-16(19-9-15-21-20-10-22(15)2)18-7-6-12-4-5-13-14(8-12)24-11-23-13/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H2,17,18,19)
InChIKeyIOWZLVALPKZSOW-UHFFFAOYSA-N
XLogP0.84
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.84
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111380355
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111245935
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111245934
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295505
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111776088
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111518571
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111379835) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1C)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is IOWZLVALPKZSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-3-17-16(19-9-15-21-20-10-22(15)2)18-7-6-12-4-5-13-14(8-12)24-11-23-13/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 330.39 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111379835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).