2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C22H28IN5 — CID 111042149

IUPAC2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCc2nccn2Cc2ccccc2)c1.I
InChIInChI=1S/C22H27N5.HI/c1-17(2)19-9-6-10-20(15-19)26-22(23)25-12-11-21-24-13-14-27(21)16-18-7-4-3-5-8-18;/h3-10,13-15,17H,11-12,16H2,1-2H3,(H3,23,25,26);1H
InChIKeySOXHLSJMCVCXTO-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.64
Rot. Bonds7

About 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111042149) has the molecular formula C22H28IN5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111042149
Molecular FormulaC22H28IN5
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCc2nccn2Cc2ccccc2)c1.I
InChIInChI=1S/C22H27N5.HI/c1-17(2)19-9-6-10-20(15-19)26-22(23)25-12-11-21-24-13-14-27(21)16-18-7-4-3-5-8-18;/h3-10,13-15,17H,11-12,16H2,1-2H3,(H3,23,25,26);1H
InChIKeySOXHLSJMCVCXTO-UHFFFAOYSA-N
XLogP4.64
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.64
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'}

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Related Compounds

2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111817145
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111817135
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111042087
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111042117
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038147
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090978
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088492
1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046696

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111042149) is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CCc2nccn2Cc2ccccc2)c1.I.
What is the InChIKey of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is SOXHLSJMCVCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.HI/c1-17(2)19-9-6-10-20(15-19)26-22(23)25-12-11-21-24-13-14-27(21)16-18-7-4-3-5-8-18;/h3-10,13-15,17H,11-12,16H2,1-2H3,(H3,23,25,26);1H.
What are the key properties of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 489.41 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111042149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).