1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine

C20H30N4OS — CID 111664964

IUPAC1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC(O)c1ccccc1)NCCc1csc(C(C)C)n1
InChIInChI=1S/C20H30N4OS/c1-4-21-20(22-12-10-17-14-26-19(24-17)15(2)3)23-13-11-18(25)16-8-6-5-7-9-16/h5-9,14-15,18,25H,4,10-13H2,1-3H3,(H2,21,22,23)
InChIKeyADXLICZDHOSTFJ-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.49
Rot. Bonds9

About 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine

1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111664964) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111664964
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC(O)c1ccccc1)NCCc1csc(C(C)C)n1
InChIInChI=1S/C20H30N4OS/c1-4-21-20(22-12-10-17-14-26-19(24-17)15(2)3)23-13-11-18(25)16-8-6-5-7-9-16/h5-9,14-15,18,25H,4,10-13H2,1-3H3,(H2,21,22,23)
InChIKeyADXLICZDHOSTFJ-UHFFFAOYSA-N
XLogP3.49
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.49
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-3-[2-(2-fluorophenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111362166
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111339885
1-ethyl-3-(1-phenylethyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111545655
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110937929
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665832
1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939158
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111607353
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111343229
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111712000
tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886249
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342674
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111664964) is 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CCC(O)c1ccccc1)NCCc1csc(C(C)C)n1.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is ADXLICZDHOSTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-4-21-20(22-12-10-17-14-26-19(24-17)15(2)3)23-13-11-18(25)16-8-6-5-7-9-16/h5-9,14-15,18,25H,4,10-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111664964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).