2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine

C19H27N3O3S — CID 111757302

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NCCc1cccs1
InChIInChI=1S/C19H27N3O3S/c1-4-20-19(21-10-9-15-6-5-11-26-15)22-13-16(23)14-7-8-17(24-2)18(12-14)25-3/h5-8,11-12,16,23H,4,9-10,13H2,1-3H3,(H2,20,21,22)
InChIKeyVBRUBXDNVCSYTA-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.60
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine

2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111757302) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111757302
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NCCc1cccs1
InChIInChI=1S/C19H27N3O3S/c1-4-20-19(21-10-9-15-6-5-11-26-15)22-13-16(23)14-7-8-17(24-2)18(12-14)25-3/h5-8,11-12,16,23H,4,9-10,13H2,1-3H3,(H2,20,21,22)
InChIKeyVBRUBXDNVCSYTA-UHFFFAOYSA-N
XLogP2.60
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111981369
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111757330
1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111989752
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111986622
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111545433
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111755349
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350626
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757204
1-(3,4-dimethoxyphenyl)-2-thiophen-2-ylethanol
CID 55136258
N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111351075
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349839

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111757302) is 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NCCc1cccs1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is VBRUBXDNVCSYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-20-19(21-10-9-15-6-5-11-26-15)22-13-16(23)14-7-8-17(24-2)18(12-14)25-3/h5-8,11-12,16,23H,4,9-10,13H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 377.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111757302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).