1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine

C21H26N4O — CID 111193260

IUPAC1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
SMILESC#CCOc1ccc(CCN/C(=N/CCc2ccccn2)NCC)cc1
InChIInChI=1S/C21H26N4O/c1-3-17-26-20-10-8-18(9-11-20)12-15-24-21(22-4-2)25-16-13-19-7-5-6-14-23-19/h1,5-11,14H,4,12-13,15-17H2,2H3,(H2,22,24,25)
InChIKeyIJZOXQKVFUNZGS-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.43
Rot. Bonds9

About 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine

1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111193260) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
PubChem CID111193260
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
SMILESC#CCOc1ccc(CCN/C(=N/CCc2ccccn2)NCC)cc1
InChIInChI=1S/C21H26N4O/c1-3-17-26-20-10-8-18(9-11-20)12-15-24-21(22-4-2)25-16-13-19-7-5-6-14-23-19/h1,5-11,14H,4,12-13,15-17H2,2H3,(H2,22,24,25)
InChIKeyIJZOXQKVFUNZGS-UHFFFAOYSA-N
XLogP2.43
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111192985
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111835823
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111782076
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111194200
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111607700

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine (CID 111193260) is 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine is C#CCOc1ccc(CCN/C(=N/CCc2ccccn2)NCC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is IJZOXQKVFUNZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-17-26-20-10-8-18(9-11-20)12-15-24-21(22-4-2)25-16-13-19-7-5-6-14-23-19/h1,5-11,14H,4,12-13,15-17H2,2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine?
1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 350.47 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111193260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).