2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C23H32N6O2 — CID 111574407

IUPAC2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCc1nnc2ccccn12
InChIInChI=1S/C23H32N6O2/c1-4-24-23(26-15-13-22-28-27-21-10-6-7-16-29(21)22)25-14-8-9-18-11-12-19(30-3)20(17-18)31-5-2/h6-7,10-12,16-17H,4-5,8-9,13-15H2,1-3H3,(H2,24,25,26)
InChIKeyFOYYMZAVAMJYHH-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.87
Rot. Bonds11

About 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111574407) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111574407
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCc1nnc2ccccn12
InChIInChI=1S/C23H32N6O2/c1-4-24-23(26-15-13-22-28-27-21-10-6-7-16-29(21)22)25-14-8-9-18-11-12-19(30-3)20(17-18)31-5-2/h6-7,10-12,16-17H,4-5,8-9,13-15H2,1-3H3,(H2,24,25,26)
InChIKeyFOYYMZAVAMJYHH-UHFFFAOYSA-N
XLogP2.87
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111201761
1-ethyl-2-(3-methoxypropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 110975960
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111766831
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111339659
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111904388
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111574410
1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111765149

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111574407) is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCc1nnc2ccccn12.
What is the InChIKey of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is FOYYMZAVAMJYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-4-24-23(26-15-13-22-28-27-21-10-6-7-16-29(21)22)25-14-8-9-18-11-12-19(30-3)20(17-18)31-5-2/h6-7,10-12,16-17H,4-5,8-9,13-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 424.55 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111574407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).