3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine

C17H24N4OS — CID 111513990

IUPAC3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)N(C)CCOc1ccccc1
InChIInChI=1S/C17H24N4OS/c1-4-18-17(20-13-16-19-12-14(2)23-16)21(3)10-11-22-15-8-6-5-7-9-15/h5-9,12H,4,10-11,13H2,1-3H3,(H,18,20)
InChIKeyJJBSRFOTLKLNOG-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.93
Rot. Bonds7

About 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine

3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine (PubChem CID 111513990) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
PubChem CID111513990
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)N(C)CCOc1ccccc1
InChIInChI=1S/C17H24N4OS/c1-4-18-17(20-13-16-19-12-14(2)23-16)21(3)10-11-22-15-8-6-5-7-9-15/h5-9,12H,4,10-11,13H2,1-3H3,(H,18,20)
InChIKeyJJBSRFOTLKLNOG-UHFFFAOYSA-N
XLogP2.93
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
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-benzyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111492700
1-butyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111511171
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514027
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273605
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111520772
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515023
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274485
3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273249

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine (CID 111513990) is 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine is CCN/C(=N\Cc1ncc(C)s1)N(C)CCOc1ccccc1.
What is the InChIKey of 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine?
The InChIKey is JJBSRFOTLKLNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-4-18-17(20-13-16-19-12-14(2)23-16)21(3)10-11-22-15-8-6-5-7-9-15/h5-9,12H,4,10-11,13H2,1-3H3,(H,18,20).
What are the key properties of 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine?
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine has a molecular weight of 332.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111513990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).