1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine

C15H30N6O — CID 111494748

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine
SMILESCCc1nncn1CCN/C(=N/CC(C)C)NCCCOC
InChIInChI=1S/C15H30N6O/c1-5-14-20-19-12-21(14)9-8-17-15(18-11-13(2)3)16-7-6-10-22-4/h12-13H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyBCPSYSJIZRPMJU-UHFFFAOYSA-N
MW310.45 g/mol
LogP1.07
Rot. Bonds10

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine (PubChem CID 111494748) has the molecular formula C15H30N6O and a molecular weight of 310.45 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine
PubChem CID111494748
Molecular FormulaC15H30N6O
Molecular Weight310.45 g/mol
Exact Mass310.25
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine
SMILESCCc1nncn1CCN/C(=N/CC(C)C)NCCCOC
InChIInChI=1S/C15H30N6O/c1-5-14-20-19-12-21(14)9-8-17-15(18-11-13(2)3)16-7-6-10-22-4/h12-13H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyBCPSYSJIZRPMJU-UHFFFAOYSA-N
XLogP1.07
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494697
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516881
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111822187
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
2-[2-(diethylamino)-4-methylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701386
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111491527
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111698756
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111699653

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine (CID 111494748) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine is CCc1nncn1CCN/C(=N/CC(C)C)NCCCOC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine?
The InChIKey is BCPSYSJIZRPMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O/c1-5-14-20-19-12-21(14)9-8-17-15(18-11-13(2)3)16-7-6-10-22-4/h12-13H,5-11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine has a molecular weight of 310.45 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111494748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).