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

C18H25N3O3S — CID 111349986

IUPAC2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H25N3O3S/c1-19-18(20-10-9-14-6-5-11-25-14)21-12-13-7-8-15(22-2)17(24-4)16(13)23-3/h5-8,11H,9-10,12H2,1-4H3,(H2,19,20,21)
InChIKeySKQLSFUUDJFIFD-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.68
Rot. Bonds8

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

2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111349986) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111349986
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H25N3O3S/c1-19-18(20-10-9-14-6-5-11-25-14)21-12-13-7-8-15(22-2)17(24-4)16(13)23-3/h5-8,11H,9-10,12H2,1-4H3,(H2,19,20,21)
InChIKeySKQLSFUUDJFIFD-UHFFFAOYSA-N
XLogP2.68
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.68
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-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111349985
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111673383
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111564021
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260212
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111582377
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258583
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111284450
2-methyl-1-(thiophen-3-ylmethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111939813
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111265216

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111349986) is 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCc1cccs1)NCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is SKQLSFUUDJFIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-19-18(20-10-9-14-6-5-11-25-14)21-12-13-7-8-15(22-2)17(24-4)16(13)23-3/h5-8,11H,9-10,12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 363.48 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111349986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).