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

C16H26IN3O — CID 111110200

IUPAC2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide
SMILESCC(C)(C)c1ccccc1OCC/N=C(\N)NC1CC1.I
InChIInChI=1S/C16H25N3O.HI/c1-16(2,3)13-6-4-5-7-14(13)20-11-10-18-15(17)19-12-8-9-12;/h4-7,12H,8-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyFPVLGDZNOHQUOF-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.05
Rot. Bonds5

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

2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide (PubChem CID 111110200) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide
PubChem CID111110200
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide
SMILESCC(C)(C)c1ccccc1OCC/N=C(\N)NC1CC1.I
InChIInChI=1S/C16H25N3O.HI/c1-16(2,3)13-6-4-5-7-14(13)20-11-10-18-15(17)19-12-8-9-12;/h4-7,12H,8-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyFPVLGDZNOHQUOF-UHFFFAOYSA-N
XLogP3.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.05
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031172
1-cyclopropyl-2-(2-phenoxyethyl)guanidine
CID 62361569
1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
CID 126812379
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111807687
1-cyclopropyl-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine
CID 110917136
1-[2-(2-tert-butylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111807659
1-cyclopropyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110927667
N-[5-(2-tert-butylphenoxy)pentyl]cyclopropanamine
CID 62451843
1-cyclopropyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 110912213
1-[2-(2-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765558
1-cyclopentyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62369394
2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119117520

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide (CID 111110200) is 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide is CC(C)(C)c1ccccc1OCC/N=C(\N)NC1CC1.I.
What is the InChIKey of 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide?
The InChIKey is FPVLGDZNOHQUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-16(2,3)13-6-4-5-7-14(13)20-11-10-18-15(17)19-12-8-9-12;/h4-7,12H,8-11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide?
2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide is sourced from PubChem (CID 111110200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).