1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

C22H26N4O2S — CID 111213857

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C22H26N4O2S/c1-23-22(24-12-11-16-9-10-19(27-2)20(13-16)28-3)25-14-18-15-29-21(26-18)17-7-5-4-6-8-17/h4-10,13,15H,11-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyLTQCOPUAUUFLPE-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.73
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111213857) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111213857
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C22H26N4O2S/c1-23-22(24-12-11-16-9-10-19(27-2)20(13-16)28-3)25-14-18-15-29-21(26-18)17-7-5-4-6-8-17/h4-10,13,15H,11-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyLTQCOPUAUUFLPE-UHFFFAOYSA-N
XLogP3.73
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.73
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111964460
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111836200
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111182045
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]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
CID 111782464
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111589852
N-methyl-3-[2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632690
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (CID 111213857) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1csc(-c2ccccc2)n1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is LTQCOPUAUUFLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-23-22(24-12-11-16-9-10-19(27-2)20(13-16)28-3)25-14-18-15-29-21(26-18)17-7-5-4-6-8-17/h4-10,13,15H,11-12,14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 410.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111213857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).