2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

C18H29IN6 — CID 111659493

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C18H28N6.HI/c1-6-19-18(21-12-17-23-22-15(4)24(17)5)20-11-14(3)16-9-7-8-13(2)10-16;/h7-10,14H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyNEMRBMIHWFJTMG-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.91
Rot. Bonds6

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111659493) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111659493
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C18H28N6.HI/c1-6-19-18(21-12-17-23-22-15(4)24(17)5)20-11-14(3)16-9-7-8-13(2)10-16;/h7-10,14H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyNEMRBMIHWFJTMG-UHFFFAOYSA-N
XLogP2.91
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111659327
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111751142
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677016
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109492649
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111659838
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685860
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111659337
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715114
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111659320
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659503

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111659493) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nnc(C)n1C)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is NEMRBMIHWFJTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-6-19-18(21-12-17-23-22-15(4)24(17)5)20-11-14(3)16-9-7-8-13(2)10-16;/h7-10,14H,6,11-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).