1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C18H28IN5 — CID 111098480

IUPAC1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCc1cnn(C)c1.I
InChIInChI=1S/C18H27N5.HI/c1-4-15-9-6-10-16(5-2)17(15)22-18(19)20-11-7-8-14-12-21-23(3)13-14;/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3,(H3,19,20,22);1H
InChIKeyAXUAXZIAEQDERK-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.52
Rot. Bonds7

About 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111098480) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111098480
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCc1cnn(C)c1.I
InChIInChI=1S/C18H27N5.HI/c1-4-15-9-6-10-16(5-2)17(15)22-18(19)20-11-7-8-14-12-21-23(3)13-14;/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3,(H3,19,20,22);1H
InChIKeyAXUAXZIAEQDERK-UHFFFAOYSA-N
XLogP3.52
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]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-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110916157
1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098494
1-(2,6-diethylphenyl)-2-[2-(2-methylpyrazol-3-yl)ethyl]guanidine;hydroiodide
CID 110050296
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066872
1-(2,6-diethylphenyl)-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111057091
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066873
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119119227
1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060530
2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066864

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111098480) is 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCCc1cnn(C)c1.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is AXUAXZIAEQDERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-4-15-9-6-10-16(5-2)17(15)22-18(19)20-11-7-8-14-12-21-23(3)13-14;/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3,(H3,19,20,22);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111098480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).