1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide

C23H38IN7O2 — CID 111513517

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCOCCO)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H37N7O2.HI/c1-2-22-28-26-19-30(22)14-10-24-23(25-11-16-32-17-15-31)27-21-8-12-29(13-9-21)18-20-6-4-3-5-7-20;/h3-7,19,21,31H,2,8-18H2,1H3,(H2,24,25,27);1H
InChIKeyYOAJMHQHAAUCDE-UHFFFAOYSA-N
MW571.51 g/mol
LogP1.67
Rot. Bonds12

About 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111513517) has the molecular formula C23H38IN7O2 and a molecular weight of 571.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide
PubChem CID111513517
Molecular FormulaC23H38IN7O2
Molecular Weight571.51 g/mol
Exact Mass571.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCOCCO)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H37N7O2.HI/c1-2-22-28-26-19-30(22)14-10-24-23(25-11-16-32-17-15-31)27-21-8-12-29(13-9-21)18-20-6-4-3-5-7-20;/h3-7,19,21,31H,2,8-18H2,1H3,(H2,24,25,27);1H
InChIKeyYOAJMHQHAAUCDE-UHFFFAOYSA-N
XLogP1.67
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493017
1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495434
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
2-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516937
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111514085

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide (CID 111513517) is 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CCOCCO)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is YOAJMHQHAAUCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2.HI/c1-2-22-28-26-19-30(22)14-10-24-23(25-11-16-32-17-15-31)27-21-8-12-29(13-9-21)18-20-6-4-3-5-7-20;/h3-7,19,21,31H,2,8-18H2,1H3,(H2,24,25,27);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 571.51 g/mol, XLogP of 1.67, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111513517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).