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

C22H33N3O3S — CID 111673660

IUPAC1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H33N3O3S/c1-6-23-22(25-15-16(2)14-18-8-7-13-29-18)24-12-11-17-9-10-19(26-3)21(28-5)20(17)27-4/h7-10,13,16H,6,11-12,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyNCUYQSVOQOLCRE-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.75
Rot. Bonds11

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

1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111673660) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111673660
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H33N3O3S/c1-6-23-22(25-15-16(2)14-18-8-7-13-29-18)24-12-11-17-9-10-19(26-3)21(28-5)20(17)27-4/h7-10,13,16H,6,11-12,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyNCUYQSVOQOLCRE-UHFFFAOYSA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.75
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

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111673383
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673634
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349604
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111715156
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111349986
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111349985
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111673427
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111673660) is 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(C)Cc1cccs1)NCCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is NCUYQSVOQOLCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-6-23-22(25-15-16(2)14-18-8-7-13-29-18)24-12-11-17-9-10-19(26-3)21(28-5)20(17)27-4/h7-10,13,16H,6,11-12,14-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 419.59 g/mol, XLogP of 3.75, 11 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-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111673660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).