1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine

C17H23N3OS — CID 111983589

IUPAC1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCC(C)c1cccs1
InChIInChI=1S/C17H23N3OS/c1-3-18-17(19-11-13(2)16-5-4-10-22-16)20-12-14-6-8-15(21)9-7-14/h4-10,13,21H,3,11-12H2,1-2H3,(H2,18,19,20)
InChIKeySTVQWCXKDVPAGJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.31
Rot. Bonds6

About 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine (PubChem CID 111983589) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine
PubChem CID111983589
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCC(C)c1cccs1
InChIInChI=1S/C17H23N3OS/c1-3-18-17(19-11-13(2)16-5-4-10-22-16)20-12-14-6-8-15(21)9-7-14/h4-10,13,21H,3,11-12H2,1-2H3,(H2,18,19,20)
InChIKeySTVQWCXKDVPAGJ-UHFFFAOYSA-N
XLogP3.31
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.31
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-[(4-hydroxyphenyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111342533
1-ethyl-2-(furan-2-ylmethyl)-3-(2-thiophen-2-ylpropyl)guanidine
CID 111790014
1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987536
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111011489
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111331064
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
CID 110953698
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine (CID 111983589) is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(O)cc1)NCC(C)c1cccs1.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine?
The InChIKey is STVQWCXKDVPAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-18-17(19-11-13(2)16-5-4-10-22-16)20-12-14-6-8-15(21)9-7-14/h4-10,13,21H,3,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine?
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine has a molecular weight of 317.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111983589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).