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

C19H28N4OS — CID 111517849

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C(C)(C)C)cc1)NCc1ncc(C)s1
InChIInChI=1S/C19H28N4OS/c1-14-12-22-17(25-14)13-23-18(20-5)21-10-11-24-16-8-6-15(7-9-16)19(2,3)4/h6-9,12H,10-11,13H2,1-5H3,(H2,20,21,23)
InChIKeyNMWKZOXMFUEJKL-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.49
Rot. Bonds6

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

1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111517849) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111517849
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C(C)(C)C)cc1)NCc1ncc(C)s1
InChIInChI=1S/C19H28N4OS/c1-14-12-22-17(25-14)13-23-18(20-5)21-10-11-24-16-8-6-15(7-9-16)19(2,3)4/h6-9,12H,10-11,13H2,1-5H3,(H2,20,21,23)
InChIKeyNMWKZOXMFUEJKL-UHFFFAOYSA-N
XLogP3.49
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.49
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

1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523609
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111796963
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524740
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111525002
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111523415
1-(4-ethoxybutyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522288
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524717
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111522978
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111774506
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111795201

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111517849) is 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(/NCCOc1ccc(C(C)(C)C)cc1)NCc1ncc(C)s1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is NMWKZOXMFUEJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-14-12-22-17(25-14)13-23-18(20-5)21-10-11-24-16-8-6-15(7-9-16)19(2,3)4/h6-9,12H,10-11,13H2,1-5H3,(H2,20,21,23).
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111517849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).