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

C16H30N4OS — CID 111711395

IUPAC1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCc1csc(C)n1
InChIInChI=1S/C16H30N4OS/c1-7-17-15(19-10-14(21-6)16(3,4)5)18-9-8-13-11-22-12(2)20-13/h11,14H,7-10H2,1-6H3,(H2,17,18,19)
InChIKeyZUDFZMWOZMLZMX-UHFFFAOYSA-N
MW326.51 g/mol
LogP2.61
Rot. Bonds7

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

1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111711395) has the molecular formula C16H30N4OS and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111711395
Molecular FormulaC16H30N4OS
Molecular Weight326.51 g/mol
Exact Mass326.21
IUPAC Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCc1csc(C)n1
InChIInChI=1S/C16H30N4OS/c1-7-17-15(19-10-14(21-6)16(3,4)5)18-9-8-13-11-22-12(2)20-13/h11,14H,7-10H2,1-6H3,(H2,17,18,19)
InChIKeyZUDFZMWOZMLZMX-UHFFFAOYSA-N
XLogP2.61
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.61
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-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111875782
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111343229
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934457
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111998771
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
CID 111367986
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711413
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871607
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932771
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934280

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111711395) is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CC(OC)C(C)(C)C)NCCc1csc(C)n1.
What is the InChIKey of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is ZUDFZMWOZMLZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS/c1-7-17-15(19-10-14(21-6)16(3,4)5)18-9-8-13-11-22-12(2)20-13/h11,14H,7-10H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 326.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111711395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).