1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide

C20H36IN3O3 — CID 111499816

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCCCCOc1ccccc1.I
InChIInChI=1S/C20H35N3O3.HI/c1-3-4-14-24-17-18-25-16-13-23-20(21-2)22-12-8-9-15-26-19-10-6-5-7-11-19;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,21,22,23);1H
InChIKeyHUITXNFGLZLKBM-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.46
Rot. Bonds15

About 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide (PubChem CID 111499816) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
PubChem CID111499816
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCCCCOc1ccccc1.I
InChIInChI=1S/C20H35N3O3.HI/c1-3-4-14-24-17-18-25-16-13-23-20(21-2)22-12-8-9-15-26-19-10-6-5-7-11-19;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,21,22,23);1H
InChIKeyHUITXNFGLZLKBM-UHFFFAOYSA-N
XLogP3.46
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111692935
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110979140
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide (CID 111499816) is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide is CCCCOCCOCCN/C(=N\C)NCCCCOc1ccccc1.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The InChIKey is HUITXNFGLZLKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-3-4-14-24-17-18-25-16-13-23-20(21-2)22-12-8-9-15-26-19-10-6-5-7-11-19;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.46, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111499816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).