1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C17H27N5S — CID 111674028

IUPAC1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCCn1ccnc1
InChIInChI=1S/C17H27N5S/c1-3-19-17(20-7-5-9-22-10-8-18-14-22)21-13-15(2)12-16-6-4-11-23-16/h4,6,8,10-11,14-15H,3,5,7,9,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyZYJRUERXKZQFKK-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.77
Rot. Bonds9

About 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine

1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111674028) has the molecular formula C17H27N5S and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111674028
Molecular FormulaC17H27N5S
Molecular Weight333.50 g/mol
Exact Mass333.20
IUPAC Name1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCCn1ccnc1
InChIInChI=1S/C17H27N5S/c1-3-19-17(20-7-5-9-22-10-8-18-14-22)21-13-15(2)12-16-6-4-11-23-16/h4,6,8,10-11,14-15H,3,5,7,9,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyZYJRUERXKZQFKK-UHFFFAOYSA-N
XLogP2.77
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673634
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111674389
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987590
N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673888
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111674371
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111674188
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284542
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111519140
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111673427

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111674028) is 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)Cc1cccs1)NCCCn1ccnc1.
What is the InChIKey of 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is ZYJRUERXKZQFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S/c1-3-19-17(20-7-5-9-22-10-8-18-14-22)21-13-15(2)12-16-6-4-11-23-16/h4,6,8,10-11,14-15H,3,5,7,9,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 333.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111674028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).