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

C18H29IN6O — CID 111708386

IUPAC1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCCCOCc1ccccc1.I
InChIInChI=1S/C18H28N6O.HI/c1-3-19-18(21-13-17-22-15-23-24(17)2)20-11-7-8-12-25-14-16-9-5-4-6-10-16;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyJFPMMUOMKCDIOP-UHFFFAOYSA-N
MW472.38 g/mol
LogP2.49
Rot. Bonds10

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

1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 111708386) has the molecular formula C18H29IN6O and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID111708386
Molecular FormulaC18H29IN6O
Molecular Weight472.38 g/mol
Exact Mass472.14
IUPAC Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCCCOCc1ccccc1.I
InChIInChI=1S/C18H28N6O.HI/c1-3-19-18(21-13-17-22-15-23-24(17)2)20-11-7-8-12-25-14-16-9-5-4-6-10-16;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyJFPMMUOMKCDIOP-UHFFFAOYSA-N
XLogP2.49
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 52.49
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-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706667
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705881
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111523020
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111707164
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939903
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707876
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111705169
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111595101
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 111708386) is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCCCCOCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is JFPMMUOMKCDIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.HI/c1-3-19-18(21-13-17-22-15-23-24(17)2)20-11-7-8-12-25-14-16-9-5-4-6-10-16;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 472.38 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111708386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).