1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C25H32IN5O — CID 111983148

IUPAC1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1nccn1CCc1ccccc1.I
InChIInChI=1S/C25H31N5O.HI/c1-3-18-31-23-13-9-8-12-22(23)19-28-25(26-4-2)29-20-24-27-15-17-30(24)16-14-21-10-6-5-7-11-21;/h3,5-13,15,17H,1,4,14,16,18-20H2,2H3,(H2,26,28,29);1H
InChIKeyZQGDCOUAOPRYLT-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.56
Rot. Bonds11

About 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111983148) has the molecular formula C25H32IN5O and a molecular weight of 545.47 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111983148
Molecular FormulaC25H32IN5O
Molecular Weight545.47 g/mol
Exact Mass545.17
IUPAC Name1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1nccn1CCc1ccccc1.I
InChIInChI=1S/C25H31N5O.HI/c1-3-18-31-23-13-9-8-12-22(23)19-28-25(26-4-2)29-20-24-27-15-17-30(24)16-14-21-10-6-5-7-11-21;/h3,5-13,15,17H,1,4,14,16,18-20H2,2H3,(H2,26,28,29);1H
InChIKeyZQGDCOUAOPRYLT-UHFFFAOYSA-N
XLogP4.56
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983062
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111555286
1-[(1-benzylimidazol-2-yl)methyl]-2-[(2-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111792919
1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
CID 111911648
N-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111556391
1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555311
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555660
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555337
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983168
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111983148) is 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCc1nccn1CCc1ccccc1.I.
What is the InChIKey of 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZQGDCOUAOPRYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.HI/c1-3-18-31-23-13-9-8-12-22(23)19-28-25(26-4-2)29-20-24-27-15-17-30(24)16-14-21-10-6-5-7-11-21;/h3,5-13,15,17H,1,4,14,16,18-20H2,2H3,(H2,26,28,29);1H.
What are the key properties of 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111983148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).