1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine

C20H29N3O3S — CID 109420536

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCOc1cccc(OC)c1
InChIInChI=1S/C20H29N3O3S/c1-4-21-19(23-15-20(2,24)18-10-6-13-27-18)22-11-7-12-26-17-9-5-8-16(14-17)25-3/h5-6,8-10,13-14,24H,4,7,11-12,15H2,1-3H3,(H2,21,22,23)
InChIKeyYXGLISRSBLGHIW-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.99
Rot. Bonds10

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine (PubChem CID 109420536) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine
PubChem CID109420536
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCOc1cccc(OC)c1
InChIInChI=1S/C20H29N3O3S/c1-4-21-19(23-15-20(2,24)18-10-6-13-27-18)22-11-7-12-26-17-9-5-8-16(14-17)25-3/h5-6,8-10,13-14,24H,4,7,11-12,15H2,1-3H3,(H2,21,22,23)
InChIKeyYXGLISRSBLGHIW-UHFFFAOYSA-N
XLogP2.99
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418915
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109419288
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109420628
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419451
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 109419542
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420228
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine (CID 109420536) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCOc1cccc(OC)c1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine?
The InChIKey is YXGLISRSBLGHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-4-21-19(23-15-20(2,24)18-10-6-13-27-18)22-11-7-12-26-17-9-5-8-16(14-17)25-3/h5-6,8-10,13-14,24H,4,7,11-12,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine has a molecular weight of 391.54 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 109420536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).