1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

C19H28N4O2S — CID 111098843

IUPAC1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCCCc2nc(C)cs2)c1
InChIInChI=1S/C19H28N4O2S/c1-4-24-15-9-10-17(25-5-2)16(12-15)23-19(20)21-11-7-6-8-18-22-14(3)13-26-18/h9-10,12-13H,4-8,11H2,1-3H3,(H3,20,21,23)
InChIKeyVOYKXNSQYJMIDG-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.00
Rot. Bonds10

About 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (PubChem CID 111098843) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
PubChem CID111098843
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCCCc2nc(C)cs2)c1
InChIInChI=1S/C19H28N4O2S/c1-4-24-15-9-10-17(25-5-2)16(12-15)23-19(20)21-11-7-6-8-18-22-14(3)13-26-18/h9-10,12-13H,4-8,11H2,1-3H3,(H3,20,21,23)
InChIKeyVOYKXNSQYJMIDG-UHFFFAOYSA-N
XLogP4.00
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.00
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

1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098804
1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097864
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111066603
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine
CID 111090131
1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111813881
1-(2,5-diethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111078945
1-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097125

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (CID 111098843) is 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CCCCc2nc(C)cs2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The InChIKey is VOYKXNSQYJMIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-4-24-15-9-10-17(25-5-2)16(12-15)23-19(20)21-11-7-6-8-18-22-14(3)13-26-18/h9-10,12-13H,4-8,11H2,1-3H3,(H3,20,21,23).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine has a molecular weight of 376.53 g/mol, XLogP of 4.00, 10 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-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111098843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).