2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine

C18H31N3O2 — CID 111945973

IUPAC2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCCOCC)NCCOc1ccccc1C
InChIInChI=1S/C18H31N3O2/c1-4-19-18(20-12-8-9-14-22-5-2)21-13-15-23-17-11-7-6-10-16(17)3/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H2,19,20,21)
InChIKeyXLODCEXJFKSKMH-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.75
Rot. Bonds11

About 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine

2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine (PubChem CID 111945973) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
PubChem CID111945973
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCCOCC)NCCOc1ccccc1C
InChIInChI=1S/C18H31N3O2/c1-4-19-18(20-12-8-9-14-22-5-2)21-13-15-23-17-11-7-6-10-16(17)3/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H2,19,20,21)
InChIKeyXLODCEXJFKSKMH-UHFFFAOYSA-N
XLogP2.75
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.75
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-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide
CID 111782705
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111785366
1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111945189
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111665070
1-[2-(3-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944851
2-[[ethylamino-[3-(2-methylphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111785987
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine?
The IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine (CID 111945973) is 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine is CCN/C(=N\CCCCOCC)NCCOc1ccccc1C.
What is the InChIKey of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine?
The InChIKey is XLODCEXJFKSKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-4-19-18(20-12-8-9-14-22-5-2)21-13-15-23-17-11-7-6-10-16(17)3/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine?
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine has a molecular weight of 321.46 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111945973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).