1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

C18H25N3O2S — CID 111999339

IUPAC1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC(O)c1cccc(OC)c1
InChIInChI=1S/C18H25N3O2S/c1-4-19-18(21-12-17-13(2)8-9-24-17)20-11-16(22)14-6-5-7-15(10-14)23-3/h5-10,16,22H,4,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyPUKMBCPJMZVLLO-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.85
Rot. Bonds7

About 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111999339) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111999339
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC(O)c1cccc(OC)c1
InChIInChI=1S/C18H25N3O2S/c1-4-19-18(21-12-17-13(2)8-9-24-17)20-11-16(22)14-6-5-7-15(10-14)23-3/h5-10,16,22H,4,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyPUKMBCPJMZVLLO-UHFFFAOYSA-N
XLogP2.85
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.85
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

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111999409
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985429
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111997709
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985552
N-tert-butyl-2-[[ethylamino-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methylidene]amino]acetamide
CID 111767695
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769046
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893241
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111998953
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765803

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111999339) is 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCC(O)c1cccc(OC)c1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is PUKMBCPJMZVLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-4-19-18(21-12-17-13(2)8-9-24-17)20-11-16(22)14-6-5-7-15(10-14)23-3/h5-10,16,22H,4,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 347.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111999339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).