2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

C20H29N3O2S — CID 111986309

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC(C)(C)c1cccs1
InChIInChI=1S/C20H29N3O2S/c1-5-21-19(23-14-20(3,4)18-8-7-11-26-18)22-13-15-9-10-16(24)17(12-15)25-6-2/h7-12,24H,5-6,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyWQSZKIMJXSPKHK-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.89
Rot. Bonds8

About 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (PubChem CID 111986309) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
PubChem CID111986309
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC(C)(C)c1cccs1
InChIInChI=1S/C20H29N3O2S/c1-5-21-19(23-14-20(3,4)18-8-7-11-26-18)22-13-15-9-10-16(24)17(12-15)25-6-2/h7-12,24H,5-6,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyWQSZKIMJXSPKHK-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582442
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012698
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111988010
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581831
1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111582172
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419375
2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111581961
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111813510
N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111581539
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581863
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (CID 111986309) is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC(C)(C)c1cccs1.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is WQSZKIMJXSPKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-5-21-19(23-14-20(3,4)18-8-7-11-26-18)22-13-15-9-10-16(24)17(12-15)25-6-2/h7-12,24H,5-6,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 375.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111986309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).