1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H30IN3O4S — CID 111654487

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(C)(O)c1ccsc1.I
InChIInChI=1S/C20H29N3O4S.HI/c1-6-21-19(23-13-20(2,24)15-9-10-28-12-15)22-11-14-7-8-16(25-3)18(27-5)17(14)26-4;/h7-10,12,24H,6,11,13H2,1-5H3,(H2,21,22,23);1H
InChIKeyQXNKWGQGYJITGH-UHFFFAOYSA-N
MW535.45 g/mol
LogP3.35
Rot. Bonds9

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111654487) has the molecular formula C20H30IN3O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111654487
Molecular FormulaC20H30IN3O4S
Molecular Weight535.45 g/mol
Exact Mass535.10
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(C)(O)c1ccsc1.I
InChIInChI=1S/C20H29N3O4S.HI/c1-6-21-19(23-13-20(2,24)15-9-10-28-12-15)22-11-14-7-8-16(25-3)18(27-5)17(14)26-4;/h7-10,12,24H,6,11,13H2,1-5H3,(H2,21,22,23);1H
InChIKeyQXNKWGQGYJITGH-UHFFFAOYSA-N
XLogP3.35
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111654045
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111610487
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111655143
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655203
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111653955
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655252
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111654151
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111217062
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111654148
1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111891349
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109404224

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111654487) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(C)(O)c1ccsc1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QXNKWGQGYJITGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S.HI/c1-6-21-19(23-13-20(2,24)15-9-10-28-12-15)22-11-14-7-8-16(25-3)18(27-5)17(14)26-4;/h7-10,12,24H,6,11,13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 535.45 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111654487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).