3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine

C17H23N3OS — CID 111273137

IUPAC3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)N(C)CCOc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-3-18-17(19-14-16-10-7-13-22-16)20(2)11-12-21-15-8-5-4-6-9-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,18,19)
InChIKeyIKJOUPMKVNPRKT-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.22
Rot. Bonds7

About 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111273137) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111273137
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)N(C)CCOc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-3-18-17(19-14-16-10-7-13-22-16)20(2)11-12-21-15-8-5-4-6-9-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,18,19)
InChIKeyIKJOUPMKVNPRKT-UHFFFAOYSA-N
XLogP3.22
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513992
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111513990
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273605
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273249
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111273186
1-methyl-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)urea
CID 134056756
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
3-ethyl-1-methyl-2-[(2-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273553

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine (CID 111273137) is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)N(C)CCOc1ccccc1.
What is the InChIKey of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is IKJOUPMKVNPRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-18-17(19-14-16-10-7-13-22-16)20(2)11-12-21-15-8-5-4-6-9-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 317.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111273137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).