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

C18H28N6O2 — CID 109404521

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCOCc1ccccc1OC
InChIInChI=1S/C18H28N6O2/c1-4-17-23-22-14-24(17)11-9-20-18(19-2)21-10-12-26-13-15-7-5-6-8-16(15)25-3/h5-8,14H,4,9-13H2,1-3H3,(H2,19,20,21)
InChIKeyJJTIDJQPXRNSCC-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.23
Rot. Bonds10

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine (PubChem CID 109404521) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
PubChem CID109404521
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCOCc1ccccc1OC
InChIInChI=1S/C18H28N6O2/c1-4-17-23-22-14-24(17)11-9-20-18(19-2)21-10-12-26-13-15-7-5-6-8-16(15)25-3/h5-8,14H,4,9-13H2,1-3H3,(H2,19,20,21)
InChIKeyJJTIDJQPXRNSCC-UHFFFAOYSA-N
XLogP1.23
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111516348
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-phenylmethoxyphenyl)methyl]guanidine
CID 111698643
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700122
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111518883
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
CID 111512652
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699334
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111518882
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111700271
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 109401108
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319
1-tert-butyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
CID 109400727

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine (CID 109404521) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCCOCc1ccccc1OC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine?
The InChIKey is JJTIDJQPXRNSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-4-17-23-22-14-24(17)11-9-20-18(19-2)21-10-12-26-13-15-7-5-6-8-16(15)25-3/h5-8,14H,4,9-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine has a molecular weight of 360.46 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine is sourced from PubChem (CID 109404521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).