1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine

C17H23N3OS — CID 111964643

IUPAC1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCOCc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-2-18-17(20-13-16-9-6-12-22-16)19-10-11-21-14-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H2,18,19,20)
InChIKeyMTKPYSIZTVQDFX-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.02
Rot. Bonds8

About 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111964643) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111964643
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCOCc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-2-18-17(20-13-16-9-6-12-22-16)19-10-11-21-14-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H2,18,19,20)
InChIKeyMTKPYSIZTVQDFX-UHFFFAOYSA-N
XLogP3.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963897
1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260334
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258739
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111896537
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939903
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257843
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
1-ethyl-2-(3-methylbutyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111963968

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine (CID 111964643) is 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCCOCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is MTKPYSIZTVQDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-18-17(20-13-16-9-6-12-22-16)19-10-11-21-14-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 317.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111964643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).