1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine

C20H26N6O — CID 111766183

IUPAC1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C20H26N6O/c1-3-21-20(23-14-15(2)16-8-5-4-6-9-16)22-12-11-18-24-19(26-25-18)17-10-7-13-27-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyBRTYDMUYKJVBRN-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.97
Rot. Bonds8

About 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine

1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine (PubChem CID 111766183) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine
PubChem CID111766183
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C20H26N6O/c1-3-21-20(23-14-15(2)16-8-5-4-6-9-16)22-12-11-18-24-19(26-25-18)17-10-7-13-27-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyBRTYDMUYKJVBRN-UHFFFAOYSA-N
XLogP2.97
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765801
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111758412
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979911
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980872
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111758482
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111765275
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111764208
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111764915
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111762939
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111835919

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine (CID 111766183) is 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine is CCN/C(=N\CC(C)c1ccccc1)NCCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine?
The InChIKey is BRTYDMUYKJVBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-3-21-20(23-14-15(2)16-8-5-4-6-9-16)22-12-11-18-24-19(26-25-18)17-10-7-13-27-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,21,22,23)(H,24,25,26).
What are the key properties of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine?
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine has a molecular weight of 366.47 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111766183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).