2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

C15H22N4O — CID 111896149

IUPAC2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCOCC
InChIInChI=1S/C15H22N4O/c1-3-17-15(18-8-9-20-4-2)19-12-14-7-5-6-13(10-14)11-16/h5-7,10H,3-4,8-9,12H2,1-2H3,(H2,17,18,19)
InChIKeyOPEFGLGAKYHIEH-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.65
Rot. Bonds7

About 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (PubChem CID 111896149) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
PubChem CID111896149
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCOCC
InChIInChI=1S/C15H22N4O/c1-3-17-15(18-8-9-20-4-2)19-12-14-7-5-6-13(10-14)11-16/h5-7,10H,3-4,8-9,12H2,1-2H3,(H2,17,18,19)
InChIKeyOPEFGLGAKYHIEH-UHFFFAOYSA-N
XLogP1.65
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.65
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

2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111895195
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406590
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896807
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (CID 111896149) is 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is CCN/C(=N\Cc1cccc(C#N)c1)NCCOCC.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The InChIKey is OPEFGLGAKYHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-17-15(18-8-9-20-4-2)19-12-14-7-5-6-13(10-14)11-16/h5-7,10H,3-4,8-9,12H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine has a molecular weight of 274.37 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is sourced from PubChem (CID 111896149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).