1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine

C22H39N3O2 — CID 111892127

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
SMILESCCN/C(=N\CCCCOCCOC)NCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H39N3O2/c1-6-23-21(24-14-7-8-16-27-18-17-26-5)25-15-13-19-9-11-20(12-10-19)22(2,3)4/h9-12H,6-8,13-18H2,1-5H3,(H2,23,24,25)
InChIKeyYHAFLUBOKWNYAS-UHFFFAOYSA-N
MW377.57 g/mol
LogP3.52
Rot. Bonds12

About 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine

1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine (PubChem CID 111892127) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
PubChem CID111892127
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
SMILESCCN/C(=N\CCCCOCCOC)NCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H39N3O2/c1-6-23-21(24-14-7-8-16-27-18-17-26-5)25-15-13-19-9-11-20(12-10-19)22(2,3)4/h9-12H,6-8,13-18H2,1-5H3,(H2,23,24,25)
InChIKeyYHAFLUBOKWNYAS-UHFFFAOYSA-N
XLogP3.52
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.52
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-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170429
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111135487
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863997
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797919
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111649140
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407106
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111355559
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111209143
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine (CID 111892127) is 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine is CCN/C(=N\CCCCOCCOC)NCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine?
The InChIKey is YHAFLUBOKWNYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-6-23-21(24-14-7-8-16-27-18-17-26-5)25-15-13-19-9-11-20(12-10-19)22(2,3)4/h9-12H,6-8,13-18H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine?
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine has a molecular weight of 377.57 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine is sourced from PubChem (CID 111892127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).