2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine

C17H26N4O — CID 111945937

IUPAC2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCCCOCC
InChIInChI=1S/C17H26N4O/c1-3-19-17(20-11-5-6-12-22-4-2)21-14-16-9-7-15(13-18)8-10-16/h7-10H,3-6,11-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyKIMMAYLJRYGOPF-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.43
Rot. Bonds9

About 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine

2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111945937) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111945937
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCCCOCC
InChIInChI=1S/C17H26N4O/c1-3-19-17(20-11-5-6-12-22-4-2)21-14-16-9-7-15(13-18)8-10-16/h7-10H,3-6,11-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyKIMMAYLJRYGOPF-UHFFFAOYSA-N
XLogP2.43
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.43
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-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222299
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111944247
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111763357
1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944718
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111221869
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine (CID 111945937) is 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NCCCCOCC.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is KIMMAYLJRYGOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-19-17(20-11-5-6-12-22-4-2)21-14-16-9-7-15(13-18)8-10-16/h7-10H,3-6,11-12,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 302.42 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 2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111945937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).