1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine

C18H32N4O3 — CID 111066603

IUPAC1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCCN(C)CCOC)c1
InChIInChI=1S/C18H32N4O3/c1-5-24-15-8-9-17(25-6-2)16(14-15)21-18(19)20-10-7-11-22(3)12-13-23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H3,19,20,21)
InChIKeyJOTYAILSXLOBMY-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.18
Rot. Bonds12

About 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine

1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine (PubChem CID 111066603) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
PubChem CID111066603
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Name1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCCN(C)CCOC)c1
InChIInChI=1S/C18H32N4O3/c1-5-24-15-8-9-17(25-6-2)16(14-15)21-18(19)20-10-7-11-22(3)12-13-23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H3,19,20,21)
InChIKeyJOTYAILSXLOBMY-UHFFFAOYSA-N
XLogP2.18
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066538
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111096534
1-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745
1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
CID 111084041
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066570
1-amino-2-butyl-3-(2,5-diethoxyphenyl)guanidine
CID 116511806

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine (CID 111066603) is 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CCCN(C)CCOC)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine?
The InChIKey is JOTYAILSXLOBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-5-24-15-8-9-17(25-6-2)16(14-15)21-18(19)20-10-7-11-22(3)12-13-23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H3,19,20,21).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine has a molecular weight of 352.48 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine is sourced from PubChem (CID 111066603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).