1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine

C19H28N4OS — CID 109418300

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ncc(CC)s1
InChIInChI=1S/C19H28N4OS/c1-4-16-13-22-17(25-16)11-12-21-18(20-5-2)23-14-19(3,24)15-9-7-6-8-10-15/h6-10,13,24H,4-5,11-12,14H2,1-3H3,(H2,20,21,23)
InChIKeyKNAMXSKVPUAPIB-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.71
Rot. Bonds8

About 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109418300) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
PubChem CID109418300
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ncc(CC)s1
InChIInChI=1S/C19H28N4OS/c1-4-16-13-22-17(25-16)11-12-21-18(20-5-2)23-14-19(3,24)15-9-7-6-8-10-15/h6-10,13,24H,4-5,11-12,14H2,1-3H3,(H2,20,21,23)
InChIKeyKNAMXSKVPUAPIB-UHFFFAOYSA-N
XLogP2.71
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
2-(3-anilinopropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533086
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531218
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513747
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111534907
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111533375
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111510155
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111532513

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine (CID 109418300) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is KNAMXSKVPUAPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-4-16-13-22-17(25-16)11-12-21-18(20-5-2)23-14-19(3,24)15-9-7-6-8-10-15/h6-10,13,24H,4-5,11-12,14H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 360.53 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109418300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).