1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

C16H21N3OS — CID 111258739

IUPAC1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCc1cccc(O)c1
InChIInChI=1S/C16H21N3OS/c1-2-17-16(19-12-15-7-4-10-21-15)18-9-8-13-5-3-6-14(20)11-13/h3-7,10-11,20H,2,8-9,12H2,1H3,(H2,17,18,19)
InChIKeyZNNWDMLOZJBQFN-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.75
Rot. Bonds6

About 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258739) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111258739
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCc1cccc(O)c1
InChIInChI=1S/C16H21N3OS/c1-2-17-16(19-12-15-7-4-10-21-15)18-9-8-13-5-3-6-14(20)11-13/h3-7,10-11,20H,2,8-9,12H2,1H3,(H2,17,18,19)
InChIKeyZNNWDMLOZJBQFN-UHFFFAOYSA-N
XLogP2.75
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351449
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258968
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111245627
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-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111350790
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111536220
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111964643
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766527

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111258739) is 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCCc1cccc(O)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is ZNNWDMLOZJBQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-17-16(19-12-15-7-4-10-21-15)18-9-8-13-5-3-6-14(20)11-13/h3-7,10-11,20H,2,8-9,12H2,1H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 303.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).