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

C17H26N6O — CID 111276957

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCCOc1ccc(C)cc1
InChIInChI=1S/C17H26N6O/c1-4-18-17(20-12-16-22-21-13-23(16)5-2)19-10-11-24-15-8-6-14(3)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3,(H2,18,19,20)
InChIKeyINNFPNSKINUTBW-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.74
Rot. Bonds8

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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111276957) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111276957
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCCOc1ccc(C)cc1
InChIInChI=1S/C17H26N6O/c1-4-18-17(20-12-16-22-21-13-23(16)5-2)19-10-11-24-15-8-6-14(3)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3,(H2,18,19,20)
InChIKeyINNFPNSKINUTBW-UHFFFAOYSA-N
XLogP1.74
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.74
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-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111519329
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111509961
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111774502
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111277189
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111277541
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111372128
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699594
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111875516

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111276957) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine is CCN/C(=N\Cc1nncn1CC)NCCOc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is INNFPNSKINUTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-4-18-17(20-12-16-22-21-13-23(16)5-2)19-10-11-24-15-8-6-14(3)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 330.44 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111276957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).