1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C20H32IN7 — CID 111567822

IUPAC1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N/C)NCc1nncn1-c1ccccc1.I
InChIInChI=1S/C20H31N7.HI/c1-3-17-9-7-8-13-26(17)14-12-22-20(21-2)23-15-19-25-24-16-27(19)18-10-5-4-6-11-18;/h4-6,10-11,16-17H,3,7-9,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyRYWUIWXUCVQCTM-UHFFFAOYSA-N
MW497.43 g/mol
LogP2.81
Rot. Bonds7

About 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111567822) has the molecular formula C20H32IN7 and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111567822
Molecular FormulaC20H32IN7
Molecular Weight497.43 g/mol
Exact Mass497.18
IUPAC Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N/C)NCc1nncn1-c1ccccc1.I
InChIInChI=1S/C20H31N7.HI/c1-3-17-9-7-8-13-26(17)14-12-22-20(21-2)23-15-19-25-24-16-27(19)18-10-5-4-6-11-18;/h4-6,10-11,16-17H,3,7-9,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyRYWUIWXUCVQCTM-UHFFFAOYSA-N
XLogP2.81
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066069
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568351
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
N-benzyl-2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111567572
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111392198
2-methyl-1-(2-phenylsulfanylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111373246
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568758
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111568164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111567822) is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCC1CCCCN1CCN/C(=N/C)NCc1nncn1-c1ccccc1.I.
What is the InChIKey of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RYWUIWXUCVQCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7.HI/c1-3-17-9-7-8-13-26(17)14-12-22-20(21-2)23-15-19-25-24-16-27(19)18-10-5-4-6-11-18;/h4-6,10-11,16-17H,3,7-9,12-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111567822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).