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

C20H29N3O2S — CID 111985429

IUPAC1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCC(O)c1cccc(OC)c1
InChIInChI=1S/C20H29N3O2S/c1-5-21-19(23-14-20(2,3)18-10-7-11-26-18)22-13-17(24)15-8-6-9-16(12-15)25-4/h6-12,17,24H,5,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyJMXOGXMJPFIMIJ-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.32
Rot. Bonds8

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

1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine (PubChem CID 111985429) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
PubChem CID111985429
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCC(O)c1cccc(OC)c1
InChIInChI=1S/C20H29N3O2S/c1-5-21-19(23-14-20(2,3)18-10-7-11-26-18)22-13-17(24)15-8-6-9-16(12-15)25-4/h6-12,17,24H,5,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyJMXOGXMJPFIMIJ-UHFFFAOYSA-N
XLogP3.32
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.32
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-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985597
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111999339
N-tert-butyl-2-[[ethylamino-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methylidene]amino]acetamide
CID 111767695
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109419288
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765803
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine
CID 111986633
1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 109420413
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine
CID 109420536
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111792565

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine (CID 111985429) is 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)c1cccs1)NCC(O)c1cccc(OC)c1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is JMXOGXMJPFIMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-5-21-19(23-14-20(2,3)18-10-7-11-26-18)22-13-17(24)15-8-6-9-16(12-15)25-4/h6-12,17,24H,5,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 375.54 g/mol, XLogP of 3.32, 8 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-(2-methyl-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111985429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).