2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide

C22H28IN5O2 — CID 111817223

IUPAC2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2nccn2Cc2ccccc2)c1.I
InChIInChI=1S/C22H27N5O2.HI/c1-3-28-18-10-11-20(29-4-2)19(14-18)26-22(23)25-15-21-24-12-13-27(21)16-17-8-6-5-7-9-17;/h5-14H,3-4,15-16H2,1-2H3,(H3,23,25,26);1H
InChIKeyAFKDABQJAIXLQJ-UHFFFAOYSA-N
MW521.40 g/mol
LogP4.27
Rot. Bonds9

About 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide

2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide (PubChem CID 111817223) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
PubChem CID111817223
Molecular FormulaC22H28IN5O2
Molecular Weight521.40 g/mol
Exact Mass521.13
IUPAC Name2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2nccn2Cc2ccccc2)c1.I
InChIInChI=1S/C22H27N5O2.HI/c1-3-28-18-10-11-20(29-4-2)19(14-18)26-22(23)25-15-21-24-12-13-27(21)16-17-8-6-5-7-9-17;/h5-14H,3-4,15-16H2,1-2H3,(H3,23,25,26);1H
InChIKeyAFKDABQJAIXLQJ-UHFFFAOYSA-N
XLogP4.27
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)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-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111817189
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111817135
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111817145
1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111099521
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033550

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide (CID 111817223) is 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/Cc2nccn2Cc2ccccc2)c1.I.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The InChIKey is AFKDABQJAIXLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.HI/c1-3-28-18-10-11-20(29-4-2)19(14-18)26-22(23)25-15-21-24-12-13-27(21)16-17-8-6-5-7-9-17;/h5-14H,3-4,15-16H2,1-2H3,(H3,23,25,26);1H.
What are the key properties of 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111817223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).