2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

C24H36IN7 — CID 111760022

IUPAC2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCc1nnc2ccccn12.I
InChIInChI=1S/C24H35N7.HI/c1-4-25-24(26-17-12-16-23-29-28-22-15-10-11-18-31(22)23)27-19-21(30(5-2)6-3)20-13-8-7-9-14-20;/h7-11,13-15,18,21H,4-6,12,16-17,19H2,1-3H3,(H2,25,26,27);1H
InChIKeyWBRSOTDVGBJOND-UHFFFAOYSA-N
MW549.51 g/mol
LogP3.92
Rot. Bonds11

About 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111760022) has the molecular formula C24H36IN7 and a molecular weight of 549.51 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
PubChem CID111760022
Molecular FormulaC24H36IN7
Molecular Weight549.51 g/mol
Exact Mass549.21
IUPAC Name2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCc1nnc2ccccn12.I
InChIInChI=1S/C24H35N7.HI/c1-4-25-24(26-17-12-16-23-29-28-22-15-10-11-18-31(22)23)27-19-21(30(5-2)6-3)20-13-8-7-9-14-20;/h7-11,13-15,18,21H,4-6,12,16-17,19H2,1-3H3,(H2,25,26,27);1H
InChIKeyWBRSOTDVGBJOND-UHFFFAOYSA-N
XLogP3.92
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 53.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
2-benzyl-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111758680
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111010906
2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767054
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760407
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111764182
1-ethyl-3-hexyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111761481
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761862
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111011131
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014977
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (CID 111760022) is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCc1nnc2ccccn12.I.
What is the InChIKey of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The InChIKey is WBRSOTDVGBJOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7.HI/c1-4-25-24(26-17-12-16-23-29-28-22-15-10-11-18-31(22)23)27-19-21(30(5-2)6-3)20-13-8-7-9-14-20;/h7-11,13-15,18,21H,4-6,12,16-17,19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 549.51 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111760022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).