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

C20H28IN3O2 — CID 111807687

IUPAC2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCOc2ccccc2C(C)(C)C)c1.I
InChIInChI=1S/C20H27N3O2.HI/c1-20(2,3)17-10-5-6-11-18(17)25-13-12-22-19(21)23-15-8-7-9-16(14-15)24-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H
InChIKeyUYANZNUTMXJCMF-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.42
Rot. Bonds6

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

2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111807687) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111807687
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCOc2ccccc2C(C)(C)C)c1.I
InChIInChI=1S/C20H27N3O2.HI/c1-20(2,3)17-10-5-6-11-18(17)25-13-12-22-19(21)23-15-8-7-9-16(14-15)24-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H
InChIKeyUYANZNUTMXJCMF-UHFFFAOYSA-N
XLogP4.42
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.42
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111752173
1-(3-methoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811244
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
CID 111818232
1-(3-methoxyphenyl)-2-(2-phenylmethoxyethyl)guanidine
CID 111600655
N-[3-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101624
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111807687) is 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCOc2ccccc2C(C)(C)C)c1.I.
What is the InChIKey of 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is UYANZNUTMXJCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-20(2,3)17-10-5-6-11-18(17)25-13-12-22-19(21)23-15-8-7-9-16(14-15)24-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111807687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).