2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine

C19H28N4OS — CID 111776300

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C19H28N4OS/c1-6-20-19(22-12-18-23-14(3)15(4)25-18)21-10-9-16-11-13(2)7-8-17(16)24-5/h7-8,11H,6,9-10,12H2,1-5H3,(H2,20,21,22)
InChIKeySMGGTUYMWLLSSW-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.37
Rot. Bonds7

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine (PubChem CID 111776300) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
PubChem CID111776300
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C19H28N4OS/c1-6-20-19(22-12-18-23-14(3)15(4)25-18)21-10-9-16-11-13(2)7-8-17(16)24-5/h7-8,11H,6,9-10,12H2,1-5H3,(H2,20,21,22)
InChIKeySMGGTUYMWLLSSW-UHFFFAOYSA-N
XLogP3.37
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111389433
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617877
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111389011
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786753
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388546
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767974
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111389711
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767958
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708304
N-ethyl-4-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111389672
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111770940

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine (CID 111776300) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)s1)NCCc1cc(C)ccc1OC.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The InChIKey is SMGGTUYMWLLSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-6-20-19(22-12-18-23-14(3)15(4)25-18)21-10-9-16-11-13(2)7-8-17(16)24-5/h7-8,11H,6,9-10,12H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111776300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).