1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H29IN6OS — CID 111284542

IUPAC1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCn1ccnc1.I
InChIInChI=1S/C18H28N6OS.HI/c1-2-20-18(21-6-8-23-7-5-19-15-23)22-14-16(17-4-3-13-26-17)24-9-11-25-12-10-24;/h3-5,7,13,15-16H,2,6,8-12,14H2,1H3,(H2,20,21,22);1H
InChIKeyZMYQYIHSPRXXGU-UHFFFAOYSA-N
MW504.44 g/mol
LogP2.19
Rot. Bonds8

About 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284542) has the molecular formula C18H29IN6OS and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284542
Molecular FormulaC18H29IN6OS
Molecular Weight504.44 g/mol
Exact Mass504.12
IUPAC Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCn1ccnc1.I
InChIInChI=1S/C18H28N6OS.HI/c1-2-20-18(21-6-8-23-7-5-19-15-23)22-14-16(17-4-3-13-26-17)24-9-11-25-12-10-24;/h3-5,7,13,15-16H,2,6,8-12,14H2,1H3,(H2,20,21,22);1H
InChIKeyZMYQYIHSPRXXGU-UHFFFAOYSA-N
XLogP2.19
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111312475
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012147
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284406
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109402082
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284407
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191306
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284672
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-sulfamoylethyl)guanidine
CID 111284759
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283481
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111246993
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111284240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284542) is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCn1ccnc1.I.
What is the InChIKey of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ZMYQYIHSPRXXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS.HI/c1-2-20-18(21-6-8-23-7-5-19-15-23)22-14-16(17-4-3-13-26-17)24-9-11-25-12-10-24;/h3-5,7,13,15-16H,2,6,8-12,14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 504.44 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).