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

C18H31N3O2 — CID 111881411

IUPAC1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCCCOCC
InChIInChI=1S/C18H31N3O2/c1-4-19-18(20-13-9-10-14-22-5-2)21-15-16-11-7-8-12-17(16)23-6-3/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3,(H2,19,20,21)
InChIKeyWJJZKWALYVBAGJ-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.96
Rot. Bonds11

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

1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111881411) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111881411
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCCCOCC
InChIInChI=1S/C18H31N3O2/c1-4-19-18(20-13-9-10-14-22-5-2)21-15-16-11-7-8-12-17(16)23-6-3/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3,(H2,19,20,21)
InChIKeyWJJZKWALYVBAGJ-UHFFFAOYSA-N
XLogP2.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.96
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-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945715
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946248
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111222231
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946008
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945264

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine (CID 111881411) is 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1OCC)NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is WJJZKWALYVBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-4-19-18(20-13-9-10-14-22-5-2)21-15-16-11-7-8-12-17(16)23-6-3/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 321.47 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111881411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).