1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

C18H31N3O2 — CID 111944647

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCCCCOCC
InChIInChI=1S/C18H31N3O2/c1-4-19-18(20-11-6-7-12-23-5-2)21-14-16-9-8-10-17(13-16)15-22-3/h8-10,13H,4-7,11-12,14-15H2,1-3H3,(H2,19,20,21)
InChIKeyONPGLSGYSWCPKG-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.70
Rot. Bonds11

About 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111944647) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111944647
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCCCCOCC
InChIInChI=1S/C18H31N3O2/c1-4-19-18(20-11-6-7-12-23-5-2)21-14-16-9-8-10-17(13-16)15-22-3/h8-10,13H,4-7,11-12,14-15H2,1-3H3,(H2,19,20,21)
InChIKeyONPGLSGYSWCPKG-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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

1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239680
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946171
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111221751
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942662
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (CID 111944647) is 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC)c1)NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is ONPGLSGYSWCPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-4-19-18(20-11-6-7-12-23-5-2)21-14-16-9-8-10-17(13-16)15-22-3/h8-10,13H,4-7,11-12,14-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111944647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).