2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine

C21H24N4OS — CID 111523415

IUPAC2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccccc1-c1ccccc1)NCc1ncc(C)s1
InChIInChI=1S/C21H24N4OS/c1-16-14-24-20(27-16)15-25-21(22-2)23-12-13-26-19-11-7-6-10-18(19)17-8-4-3-5-9-17/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyWYOBSWXTHRVSGK-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.86
Rot. Bonds7

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

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine (PubChem CID 111523415) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine
PubChem CID111523415
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccccc1-c1ccccc1)NCc1ncc(C)s1
InChIInChI=1S/C21H24N4OS/c1-16-14-24-20(27-16)15-25-21(22-2)23-12-13-26-19-11-7-6-10-18(19)17-8-4-3-5-9-17/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyWYOBSWXTHRVSGK-UHFFFAOYSA-N
XLogP3.86
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518102
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111221827
1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517849
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517081
2-methyl-1-[2-(2-phenylphenoxy)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585365
1-[3-(4-chloro-2-methylphenoxy)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524305
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
1-(4-ethoxybutyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522288
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111525002
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519096
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522203
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine (CID 111523415) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1ccccc1-c1ccccc1)NCc1ncc(C)s1.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine?
The InChIKey is WYOBSWXTHRVSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-16-14-24-20(27-16)15-25-21(22-2)23-12-13-26-19-11-7-6-10-18(19)17-8-4-3-5-9-17/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine?
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine has a molecular weight of 380.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111523415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).