1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine

C20H29N3O3S — CID 111792565

IUPAC1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccs1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H29N3O3S/c1-7-21-19(22-13-20(2,3)17-9-8-10-27-17)23-14-11-15(24-4)18(26-6)16(12-14)25-5/h8-12H,7,13H2,1-6H3,(H2,21,22,23)
InChIKeyZHGGKXWSXHTQKB-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.13
Rot. Bonds8

About 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine

1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 111792565) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID111792565
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccs1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H29N3O3S/c1-7-21-19(22-13-20(2,3)17-9-8-10-27-17)23-14-11-15(24-4)18(26-6)16(12-14)25-5/h8-12H,7,13H2,1-6H3,(H2,21,22,23)
InChIKeyZHGGKXWSXHTQKB-UHFFFAOYSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
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

1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
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-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985429
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756
1-(3-ethoxypropyl)-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581135
N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111581369
1-ethyl-3-(2-methylcyclopropyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582818
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581755
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111581471
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111985588
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792462
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine (CID 111792565) is 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine is CCN/C(=N\CC(C)(C)c1cccs1)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is ZHGGKXWSXHTQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-7-21-19(22-13-20(2,3)17-9-8-10-27-17)23-14-11-15(24-4)18(26-6)16(12-14)25-5/h8-12H,7,13H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine?
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 391.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 111792565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).