1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine

C17H27N3O — CID 111578642

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H27N3O/c1-13(2)12-20-16(18)19-9-10-21-15-8-6-7-14(11-15)17(3,4)5/h6-8,11H,1,9-10,12H2,2-5H3,(H3,18,19,20)
InChIKeyXPMVVEDBQLWJIT-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.84
Rot. Bonds6

About 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine

1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111578642) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111578642
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H27N3O/c1-13(2)12-20-16(18)19-9-10-21-15-8-6-7-14(11-15)17(3,4)5/h6-8,11H,1,9-10,12H2,2-5H3,(H3,18,19,20)
InChIKeyXPMVVEDBQLWJIT-UHFFFAOYSA-N
XLogP2.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide
CID 111813091
2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028471
1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111806160
1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111079714
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
N-[2-(3-tert-butylphenoxy)ethyl]cyclohexanecarboxamide
CID 113100423
2-[2-(3-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976904
2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111813077
N-[2-(3-tert-butylphenoxy)ethyl]oxane-4-carboxamide
CID 113100479
N-[2-(3-tert-butylphenoxy)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119787068
3-(3-tert-butylphenoxy)-N'-hydroxypropanimidamide
CID 43169674
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine (CID 111578642) is 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is XPMVVEDBQLWJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)12-20-16(18)19-9-10-21-15-8-6-7-14(11-15)17(3,4)5/h6-8,11H,1,9-10,12H2,2-5H3,(H3,18,19,20).
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine?
1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 289.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111578642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).