1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine

C23H30N4O2 — CID 111766117

IUPAC1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCCn1ccc2ccccc21
InChIInChI=1S/C23H30N4O2/c1-3-24-23(26-17-22(28)19-9-6-10-20(16-19)29-2)25-13-7-14-27-15-12-18-8-4-5-11-21(18)27/h4-6,8-12,15-16,22,28H,3,7,13-14,17H2,1-2H3,(H2,24,25,26)
InChIKeyADCCIHRGGODKGF-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.33
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine (PubChem CID 111766117) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
PubChem CID111766117
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCCn1ccc2ccccc21
InChIInChI=1S/C23H30N4O2/c1-3-24-23(26-17-22(28)19-9-6-10-20(16-19)29-2)25-13-7-14-27-15-12-18-8-4-5-11-21(18)27/h4-6,8-12,15-16,22,28H,3,7,13-14,17H2,1-2H3,(H2,24,25,26)
InChIKeyADCCIHRGGODKGF-UHFFFAOYSA-N
XLogP3.33
TPSA70.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341525
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111762679
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764921
methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111341614
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474662
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999088
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111341347
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341346
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111983353

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine (CID 111766117) is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine?
The InChIKey is ADCCIHRGGODKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-24-23(26-17-22(28)19-9-6-10-20(16-19)29-2)25-13-7-14-27-15-12-18-8-4-5-11-21(18)27/h4-6,8-12,15-16,22,28H,3,7,13-14,17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine?
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine has a molecular weight of 394.52 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine is sourced from PubChem (CID 111766117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).