2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide

C20H32IN5 — CID 111892068

IUPAC2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C(C)(C)C)cc1)NCCn1ccnc1.I
InChIInChI=1S/C20H31N5.HI/c1-5-22-19(24-13-15-25-14-12-21-16-25)23-11-10-17-6-8-18(9-7-17)20(2,3)4;/h6-9,12,14,16H,5,10-11,13,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyZSXCNLQNAQKTEG-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.60
Rot. Bonds7

About 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide

2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111892068) has the molecular formula C20H32IN5 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111892068
Molecular FormulaC20H32IN5
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C(C)(C)C)cc1)NCCn1ccnc1.I
InChIInChI=1S/C20H31N5.HI/c1-5-22-19(24-13-15-25-14-12-21-16-25)23-11-10-17-6-8-18(9-7-17)20(2,3)4;/h6-9,12,14,16H,5,10-11,13,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyZSXCNLQNAQKTEG-UHFFFAOYSA-N
XLogP3.60
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)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

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420497
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111361966
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 109493104
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111197354
1-ethyl-2-hexyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111160602
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111233809
3-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111669096
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975814
tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886454
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111574410
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401338
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111215192

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide (CID 111892068) is 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(C(C)(C)C)cc1)NCCn1ccnc1.I.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is ZSXCNLQNAQKTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5.HI/c1-5-22-19(24-13-15-25-14-12-21-16-25)23-11-10-17-6-8-18(9-7-17)20(2,3)4;/h6-9,12,14,16H,5,10-11,13,15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?
2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 469.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111892068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).