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

C20H30N4OS — CID 111339885

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)NCCc1ccccc1OC
InChIInChI=1S/C20H30N4OS/c1-5-21-20(22-12-10-16-8-6-7-9-18(16)25-4)23-13-11-17-14-26-19(24-17)15(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H2,21,22,23)
InChIKeyJCFDJESAZQIGKT-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.62
Rot. Bonds9

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111339885) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111339885
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)NCCc1ccccc1OC
InChIInChI=1S/C20H30N4OS/c1-5-21-20(22-12-10-16-8-6-7-9-18(16)25-4)23-13-11-17-14-26-19(24-17)15(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H2,21,22,23)
InChIKeyJCFDJESAZQIGKT-UHFFFAOYSA-N
XLogP3.62
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339587
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-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111836327
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111664964
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216790
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111339350
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111339894
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-(1-methoxypropan-2-yl)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111236990
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111339885) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CCc1csc(C(C)C)n1)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is JCFDJESAZQIGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-5-21-20(22-12-10-16-8-6-7-9-18(16)25-4)23-13-11-17-14-26-19(24-17)15(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111339885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).