1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide

C16H28IN3O — CID 111813091

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCOc1cccc(C(C)(C)C)c1.I
InChIInChI=1S/C16H27N3O.HI/c1-5-9-18-15(17)19-10-11-20-14-8-6-7-13(12-14)16(2,3)4;/h6-8,12H,5,9-11H2,1-4H3,(H3,17,18,19);1H
InChIKeyKXKRGMOZPXPBDT-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.30
Rot. Bonds6

About 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide

1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide (PubChem CID 111813091) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide
PubChem CID111813091
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCOc1cccc(C(C)(C)C)c1.I
InChIInChI=1S/C16H27N3O.HI/c1-5-9-18-15(17)19-10-11-20-14-8-6-7-13(12-14)16(2,3)4;/h6-8,12H,5,9-11H2,1-4H3,(H3,17,18,19);1H
InChIKeyKXKRGMOZPXPBDT-UHFFFAOYSA-N
XLogP3.30
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.30
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

1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111578642
2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111813077
2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031992
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
1-[2-(3-tert-butylphenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 112972777
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
N-[2-(3-tert-butylphenoxy)ethyl]oxane-4-carboxamide
CID 113100479
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111813089
1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111031993

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide (CID 111813091) is 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide is CCC/N=C(\N)NCCOc1cccc(C(C)(C)C)c1.I.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide?
The InChIKey is KXKRGMOZPXPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-5-9-18-15(17)19-10-11-20-14-8-6-7-13(12-14)16(2,3)4;/h6-8,12H,5,9-11H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide?
1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.30, 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-propylguanidine;hydroiodide is sourced from PubChem (CID 111813091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).