1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine

C22H28N4O2 — CID 111095528

IUPAC1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C22H28N4O2/c1-4-27-16-10-11-21(28-5-2)20(14-16)26-22(23)24-13-12-17-15(3)25-19-9-7-6-8-18(17)19/h6-11,14,25H,4-5,12-13H2,1-3H3,(H3,23,24,26)
InChIKeyASUUPJOXUBHJFY-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.24
Rot. Bonds8

About 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine

1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111095528) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111095528
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C22H28N4O2/c1-4-27-16-10-11-21(28-5-2)20(14-16)26-22(23)24-13-12-17-15(3)25-19-9-7-6-8-18(17)19/h6-11,14,25H,4-5,12-13H2,1-3H3,(H3,23,24,26)
InChIKeyASUUPJOXUBHJFY-UHFFFAOYSA-N
XLogP4.24
TPSA84.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095491
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-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111044831
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111095513
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
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
1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111034406

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111095528) is 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CCc2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is ASUUPJOXUBHJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-4-27-16-10-11-21(28-5-2)20(14-16)26-22(23)24-13-12-17-15(3)25-19-9-7-6-8-18(17)19/h6-11,14,25H,4-5,12-13H2,1-3H3,(H3,23,24,26).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 380.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111095528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).