2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine

C18H28N6O — CID 71866593

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine
SMILESCCCN/C(=N\Cc1nncn1CC)NCCc1ccc(OC)cc1
InChIInChI=1S/C18H28N6O/c1-4-11-19-18(21-13-17-23-22-14-24(17)5-2)20-12-10-15-6-8-16(25-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyWAXKVVSRANBBAY-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.99
Rot. Bonds9

About 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine (PubChem CID 71866593) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine
PubChem CID71866593
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine
SMILESCCCN/C(=N\Cc1nncn1CC)NCCc1ccc(OC)cc1
InChIInChI=1S/C18H28N6O/c1-4-11-19-18(21-13-17-23-22-14-24(17)5-2)20-12-10-15-6-8-16(25-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyWAXKVVSRANBBAY-UHFFFAOYSA-N
XLogP1.99
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295513
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864623
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111065892
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111380355
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276957
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111539147
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111538335
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494697

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine (CID 71866593) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine is CCCN/C(=N\Cc1nncn1CC)NCCc1ccc(OC)cc1.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine?
The InChIKey is WAXKVVSRANBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-4-11-19-18(21-13-17-23-22-14-24(17)5-2)20-12-10-15-6-8-16(25-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine?
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine has a molecular weight of 344.46 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine is sourced from PubChem (CID 71866593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).