2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C20H30N4O3S — CID 111376536

IUPAC2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1csc(C(C)C)n1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H30N4O3S/c1-13(2)19-24-15(12-28-19)7-8-22-20(21-3)23-11-14-9-16(25-4)18(27-6)17(10-14)26-5/h9-10,12-13H,7-8,11H2,1-6H3,(H2,21,22,23)
InChIKeyWLWCYYGPJMBTEY-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.20
Rot. Bonds9

About 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376536) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376536
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1csc(C(C)C)n1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H30N4O3S/c1-13(2)19-24-15(12-28-19)7-8-22-20(21-3)23-11-14-9-16(25-4)18(27-6)17(10-14)26-5/h9-10,12-13H,7-8,11H2,1-6H3,(H2,21,22,23)
InChIKeyWLWCYYGPJMBTEY-UHFFFAOYSA-N
XLogP3.20
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111213113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111836200
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243463
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933529
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111832942
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111554343
1-(2-ethoxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111897013
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111564628
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111234447
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111971298
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111958048

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376536) is 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCc1csc(C(C)C)n1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is WLWCYYGPJMBTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-13(2)19-24-15(12-28-19)7-8-22-20(21-3)23-11-14-9-16(25-4)18(27-6)17(10-14)26-5/h9-10,12-13H,7-8,11H2,1-6H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 406.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).