2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide

C23H29ClIN5 — CID 111196825

IUPAC2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C23H28ClN5.HI/c1-2-25-23(27-14-12-19-8-10-21(24)11-9-19)28-15-13-22-26-16-17-29(22)18-20-6-4-3-5-7-20;/h3-11,16-17H,2,12-15,18H2,1H3,(H2,25,27,28);1H
InChIKeyUQTACEYJQIJNHG-UHFFFAOYSA-N
MW537.88 g/mol
LogP4.54
Rot. Bonds9

About 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111196825) has the molecular formula C23H29ClIN5 and a molecular weight of 537.88 g/mol. Its IUPAC name is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111196825
Molecular FormulaC23H29ClIN5
Molecular Weight537.88 g/mol
Exact Mass537.12
IUPAC Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C23H28ClN5.HI/c1-2-25-23(27-14-12-19-8-10-21(24)11-9-19)28-15-13-22-26-16-17-29(22)18-20-6-4-3-5-7-20;/h3-11,16-17H,2,12-15,18H2,1H3,(H2,25,27,28);1H
InChIKeyUQTACEYJQIJNHG-UHFFFAOYSA-N
XLogP4.54
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.88
LogP ≤ 54.54
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-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863640
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562861
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
CID 111209049
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976578
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410346
N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926929
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223650
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111853967
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide
CID 111694045
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997347

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111196825) is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1nccn1Cc1ccccc1)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is UQTACEYJQIJNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5.HI/c1-2-25-23(27-14-12-19-8-10-21(24)11-9-19)28-15-13-22-26-16-17-29(22)18-20-6-4-3-5-7-20;/h3-11,16-17H,2,12-15,18H2,1H3,(H2,25,27,28);1H.
What are the key properties of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 537.88 g/mol, XLogP of 4.54, 9 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-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111196825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).