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

C17H24N6O2 — CID 111518571

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N6O2/c1-3-16-22-21-11-23(16)9-8-20-17(18-2)19-7-6-13-4-5-14-15(10-13)25-12-24-14/h4-5,10-11H,3,6-9,12H2,1-2H3,(H2,18,19,20)
InChIKeyRLYJMONMBZADEC-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.98
Rot. Bonds7

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111518571) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111518571
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N6O2/c1-3-16-22-21-11-23(16)9-8-20-17(18-2)19-7-6-13-4-5-14-15(10-13)25-12-24-14/h4-5,10-11H,3,6-9,12H2,1-2H3,(H2,18,19,20)
InChIKeyRLYJMONMBZADEC-UHFFFAOYSA-N
XLogP0.98
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.98
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-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700804
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698893
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700641
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111699284
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700448
1-[2-(3,5-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698763
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111380355
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701067
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (CID 111518571) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is RLYJMONMBZADEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-3-16-22-21-11-23(16)9-8-20-17(18-2)19-7-6-13-4-5-14-15(10-13)25-12-24-14/h4-5,10-11H,3,6-9,12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 344.42 g/mol, XLogP of 0.98, 7 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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111518571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).