1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine

C16H21N3O2S — CID 111100212

IUPAC1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
SMILESCOc1cccc(CCN/C(N)=N/CCc2cccs2)c1O
InChIInChI=1S/C16H21N3O2S/c1-21-14-6-2-4-12(15(14)20)7-9-18-16(17)19-10-8-13-5-3-11-22-13/h2-6,11,20H,7-10H2,1H3,(H3,17,18,19)
InChIKeyLBKQSTIGMBNVKV-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.15
Rot. Bonds7

About 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine

1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111100212) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
PubChem CID111100212
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
SMILESCOc1cccc(CCN/C(N)=N/CCc2cccs2)c1O
InChIInChI=1S/C16H21N3O2S/c1-21-14-6-2-4-12(15(14)20)7-9-18-16(17)19-10-8-13-5-3-11-22-13/h2-6,11,20H,7-10H2,1H3,(H3,17,18,19)
InChIKeyLBKQSTIGMBNVKV-UHFFFAOYSA-N
XLogP2.15
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111100195
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
2-(3-ethoxypropyl)-1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111100210
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
1-(2-methoxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030682
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351487
2-(cyclobutylmethyl)-1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111100224
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109467911
2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111099940
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine (CID 111100212) is 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine is COc1cccc(CCN/C(N)=N/CCc2cccs2)c1O.
What is the InChIKey of 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is LBKQSTIGMBNVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-21-14-6-2-4-12(15(14)20)7-9-18-16(17)19-10-8-13-5-3-11-22-13/h2-6,11,20H,7-10H2,1H3,(H3,17,18,19).
What are the key properties of 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 319.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111100212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).