2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

C17H28IN3O — CID 110031172

IUPAC2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CCOc1ccccc1C(C)(C)C)C1CC1.I
InChIInChI=1S/C17H27N3O.HI/c1-17(2,3)14-7-5-6-8-15(14)21-12-11-19-16(18)20(4)13-9-10-13;/h5-8,13H,9-12H2,1-4H3,(H2,18,19);1H
InChIKeyQPLNJXPXPFVHCD-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.39
Rot. Bonds5

About 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (PubChem CID 110031172) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
PubChem CID110031172
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CCOc1ccccc1C(C)(C)C)C1CC1.I
InChIInChI=1S/C17H27N3O.HI/c1-17(2,3)14-7-5-6-8-15(14)21-12-11-19-16(18)20(4)13-9-10-13;/h5-8,13H,9-12H2,1-4H3,(H2,18,19);1H
InChIKeyQPLNJXPXPFVHCD-UHFFFAOYSA-N
XLogP3.39
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-1-methyl-2-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 110030405
2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide
CID 111110200
1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 110031641
1-cyclopropyl-2-(3,3-diphenylpropyl)-1-methylguanidine;hydroiodide
CID 110029419
1-cyclopropyl-2-(2-hydroxy-2-phenylpropyl)-1-methylguanidine;hydroiodide
CID 110031488
2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111107570
2-[2-(2-bromophenyl)-2-methylpropyl]-1-cyclopropyl-1-methylguanidine
CID 110031727
1-cyclopropyl-2-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-1-methylguanidine;hydroiodide
CID 110031647
1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111805656
1-cyclopropyl-1-methyl-2-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 110030120
1-cyclopropyl-1-methyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 110029623
1-cyclopropyl-1-methyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110029505

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (CID 110031172) is 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is CN(/C(N)=N/CCOc1ccccc1C(C)(C)C)C1CC1.I.
What is the InChIKey of 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The InChIKey is QPLNJXPXPFVHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-17(2,3)14-7-5-6-8-15(14)21-12-11-19-16(18)20(4)13-9-10-13;/h5-8,13H,9-12H2,1-4H3,(H2,18,19);1H.
What are the key properties of 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110031172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).