1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H28IN5OS — CID 111861686

IUPAC1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CCc2cccs2)NCCn2ccnc2)cc1.I
InChIInChI=1S/C21H27N5OS.HI/c1-17(2)27-19-7-5-18(6-8-19)25-21(23-10-9-20-4-3-15-28-20)24-12-14-26-13-11-22-16-26;/h3-8,11,13,15-17H,9-10,12,14H2,1-2H3,(H2,23,24,25);1H
InChIKeyQMUMHZCNWCMCGB-UHFFFAOYSA-N
MW525.46 g/mol
LogP4.65
Rot. Bonds9

About 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111861686) has the molecular formula C21H28IN5OS and a molecular weight of 525.46 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111861686
Molecular FormulaC21H28IN5OS
Molecular Weight525.46 g/mol
Exact Mass525.11
IUPAC Name1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CCc2cccs2)NCCn2ccnc2)cc1.I
InChIInChI=1S/C21H27N5OS.HI/c1-17(2)27-19-7-5-18(6-8-19)25-21(23-10-9-20-4-3-15-28-20)24-12-14-26-13-11-22-16-26;/h3-8,11,13,15-17H,9-10,12,14H2,1-2H3,(H2,23,24,25);1H
InChIKeyQMUMHZCNWCMCGB-UHFFFAOYSA-N
XLogP4.65
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 54.65
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'}

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Related Compounds

2-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862776
methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111861648
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111866613
2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861770
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861613
N-ethyl-2-[[(4-propan-2-yloxyanilino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111861651
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674028
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111872016
N-(2-imidazol-1-ylethyl)-2-thiophen-2-ylacetamide
CID 110472557
1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111678546
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111361966

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111861686) is 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(=N/CCc2cccs2)NCCn2ccnc2)cc1.I.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is QMUMHZCNWCMCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.HI/c1-17(2)27-19-7-5-18(6-8-19)25-21(23-10-9-20-4-3-15-28-20)24-12-14-26-13-11-22-16-26;/h3-8,11,13,15-17H,9-10,12,14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 525.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111861686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).