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

C17H26N6O — CID 111509961

IUPAC1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCn1cnnc1CC)NCCOc1ccccc1
InChIInChI=1S/C17H26N6O/c1-3-16-22-21-14-23(16)12-10-19-17(18-4-2)20-11-13-24-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3,(H2,18,19,20)
InChIKeyQRMCPALDRIGSOL-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.47
Rot. Bonds9

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

1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111509961) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111509961
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCn1cnnc1CC)NCCOc1ccccc1
InChIInChI=1S/C17H26N6O/c1-3-16-22-21-14-23(16)12-10-19-17(18-4-2)20-11-13-24-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3,(H2,18,19,20)
InChIKeyQRMCPALDRIGSOL-UHFFFAOYSA-N
XLogP1.47
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.47
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-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111519329
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111698714
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699594
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700909
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518112
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183
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-(3-phenylbutyl)guanidine;hydroiodide
CID 111699126
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine (CID 111509961) is 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CCn1cnnc1CC)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is QRMCPALDRIGSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-3-16-22-21-14-23(16)12-10-19-17(18-4-2)20-11-13-24-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine?
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 330.44 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111509961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).