2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine

C15H25N3O2 — CID 111026082

IUPAC2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
SMILESCCN/C(N)=N/CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C15H25N3O2/c1-4-17-15(16)18-10-9-12-7-8-13(19-5-2)14(11-12)20-6-3/h7-8,11H,4-6,9-10H2,1-3H3,(H3,16,17,18)
InChIKeyXAQODQGGDQBYIN-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.95
Rot. Bonds8

About 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine

2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine (PubChem CID 111026082) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
PubChem CID111026082
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
SMILESCCN/C(N)=N/CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C15H25N3O2/c1-4-17-15(16)18-10-9-12-7-8-13(19-5-2)14(11-12)20-6-3/h7-8,11H,4-6,9-10H2,1-3H3,(H3,16,17,18)
InChIKeyXAQODQGGDQBYIN-UHFFFAOYSA-N
XLogP1.95
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.95
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'}

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Related Compounds

2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine
CID 111026044
2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine
CID 111245699
1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026047
2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111026069
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111026080
4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963202
1,2-diethoxy-4-propylbenzene
CID 3995471
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111026079
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111245926
2-[2-(3-chlorophenyl)ethyl]-1-ethylguanidine
CID 111031390

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine (CID 111026082) is 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine is CCN/C(N)=N/CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine?
The InChIKey is XAQODQGGDQBYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-17-15(16)18-10-9-12-7-8-13(19-5-2)14(11-12)20-6-3/h7-8,11H,4-6,9-10H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine?
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine has a molecular weight of 279.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine is sourced from PubChem (CID 111026082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).