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

C19H31IN6 — CID 109465037

IUPAC1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCC(C)(C)c1ccc(CC)cc1.I
InChIInChI=1S/C19H30N6.HI/c1-6-15-8-10-16(11-9-15)19(3,4)13-22-18(20-7-2)21-12-17-24-23-14-25(17)5;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyJGCLUSUREQLUPL-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.03
Rot. Bonds7

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

1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109465037) has the molecular formula C19H31IN6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID109465037
Molecular FormulaC19H31IN6
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCC(C)(C)c1ccc(CC)cc1.I
InChIInChI=1S/C19H30N6.HI/c1-6-15-8-10-16(11-9-15)19(3,4)13-22-18(20-7-2)21-12-17-24-23-14-25(17)5;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyJGCLUSUREQLUPL-UHFFFAOYSA-N
XLogP3.03
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.03
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'}

Analyze 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine
CID 109464916
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295505
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111320572
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111244220
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111595307
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111245934
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111883164
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014498
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109465001

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 109465037) is 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1C)NCC(C)(C)c1ccc(CC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JGCLUSUREQLUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.HI/c1-6-15-8-10-16(11-9-15)19(3,4)13-22-18(20-7-2)21-12-17-24-23-14-25(17)5;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109465037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).