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

C18H26IN3O3S — CID 111349985

IUPAC2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C18H25N3O3S.HI/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);1H
InChIKeyFXUPSKDJGAKRHI-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.30
Rot. Bonds8

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

2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111349985) has the molecular formula C18H26IN3O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111349985
Molecular FormulaC18H26IN3O3S
Molecular Weight491.40 g/mol
Exact Mass491.07
IUPAC Name2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C18H25N3O3S.HI/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);1H
InChIKeyFXUPSKDJGAKRHI-UHFFFAOYSA-N
XLogP3.30
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111349986
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
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111582377
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111265216
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111284450
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111395604
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111635723

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111349985) is 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCc1ccc(OC)c(OC)c1OC.I.
What is the InChIKey of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FXUPSKDJGAKRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.HI/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);1H.
What are the key properties of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 491.40 g/mol, XLogP of 3.30, 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;hydroiodide is sourced from PubChem (CID 111349985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).