1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine

C14H23N3O2 — CID 111036212

IUPAC1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
SMILESCOc1ccc(OCC/N=C(\N)NC(C)(C)C)cc1
InChIInChI=1S/C14H23N3O2/c1-14(2,3)17-13(15)16-9-10-19-12-7-5-11(18-4)6-8-12/h5-8H,9-10H2,1-4H3,(H3,15,16,17)
InChIKeyIHZVMYWWNOQMIC-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.78
Rot. Bonds5

About 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine

1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine (PubChem CID 111036212) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
PubChem CID111036212
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
SMILESCOc1ccc(OCC/N=C(\N)NC(C)(C)C)cc1
InChIInChI=1S/C14H23N3O2/c1-14(2,3)17-13(15)16-9-10-19-12-7-5-11(18-4)6-8-12/h5-8H,9-10H2,1-4H3,(H3,15,16,17)
InChIKeyIHZVMYWWNOQMIC-UHFFFAOYSA-N
XLogP1.78
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026835
1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
CID 120770579
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089683
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
2-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036195
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340
1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806571

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine (CID 111036212) is 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine is COc1ccc(OCC/N=C(\N)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine?
The InChIKey is IHZVMYWWNOQMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-14(2,3)17-13(15)16-9-10-19-12-7-5-11(18-4)6-8-12/h5-8H,9-10H2,1-4H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine?
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine has a molecular weight of 265.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine is sourced from PubChem (CID 111036212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).