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

C16H21N3OS — CID 111331064

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NC(C)c1cccs1
InChIInChI=1S/C16H21N3OS/c1-3-17-16(19-12(2)15-8-5-9-21-15)18-11-13-6-4-7-14(20)10-13/h4-10,12,20H,3,11H2,1-2H3,(H2,17,18,19)
InChIKeyWONOFYSZLROFKB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.27
Rot. Bonds5

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

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine (PubChem CID 111331064) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
PubChem CID111331064
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NC(C)c1cccs1
InChIInChI=1S/C16H21N3OS/c1-3-17-16(19-12(2)15-8-5-9-21-15)18-11-13-6-4-7-14(20)10-13/h4-10,12,20H,3,11H2,1-2H3,(H2,17,18,19)
InChIKeyWONOFYSZLROFKB-UHFFFAOYSA-N
XLogP3.27
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.27
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-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
CID 111991326
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110979475
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258739
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine
CID 111983589
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128620
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111331034
1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 110943354
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
CID 110944638
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111130923

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine (CID 111331064) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1cccc(O)c1)NC(C)c1cccs1.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine?
The InChIKey is WONOFYSZLROFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-17-16(19-12(2)15-8-5-9-21-15)18-11-13-6-4-7-14(20)10-13/h4-10,12,20H,3,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine has a molecular weight of 303.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111331064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).