1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

C17H29N3O2 — CID 111276879

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCCOc1ccc(C)cc1
InChIInChI=1S/C17H29N3O2/c1-4-21-13-6-5-11-19-17(18-3)20-12-14-22-16-9-7-15(2)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20)
InChIKeyMYUFHCZBDZUUDZ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.36
Rot. Bonds10

About 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111276879) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111276879
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCCOc1ccc(C)cc1
InChIInChI=1S/C17H29N3O2/c1-4-21-13-6-5-11-19-17(18-3)20-12-14-22-16-9-7-15(2)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20)
InChIKeyMYUFHCZBDZUUDZ-UHFFFAOYSA-N
XLogP2.36
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.36
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'}

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111692935
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111222989
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277836
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277693
1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111276879) is 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is CCOCCCCN/C(=N\C)NCCOc1ccc(C)cc1.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is MYUFHCZBDZUUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-4-21-13-6-5-11-19-17(18-3)20-12-14-22-16-9-7-15(2)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 307.44 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111276879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).