1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

C22H36IN5 — CID 111785300

IUPAC1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N\C)NCCCn2ccc3ccccc32)CC1.I
InChIInChI=1S/C22H35N5.HI/c1-3-26-16-10-19(11-17-26)9-14-25-22(23-2)24-13-6-15-27-18-12-20-7-4-5-8-21(20)27;/h4-5,7-8,12,18-19H,3,6,9-11,13-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyPPVQTUYNKUTKJH-UHFFFAOYSA-N
MW497.47 g/mol
LogP3.94
Rot. Bonds8

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111785300) has the molecular formula C22H36IN5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111785300
Molecular FormulaC22H36IN5
Molecular Weight497.47 g/mol
Exact Mass497.20
IUPAC Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N\C)NCCCn2ccc3ccccc32)CC1.I
InChIInChI=1S/C22H35N5.HI/c1-3-26-16-10-19(11-17-26)9-14-25-22(23-2)24-13-6-15-27-18-12-20-7-4-5-8-21(20)27;/h4-5,7-8,12,18-19H,3,6,9-11,13-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyPPVQTUYNKUTKJH-UHFFFAOYSA-N
XLogP3.94
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341691
1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine
CID 111789494
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528
1-(3-indol-1-ylpropyl)-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111341963
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341790
2-cyclopentyl-N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111341858
1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110944723
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (CID 111785300) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is CCN1CCC(CCN/C(=N\C)NCCCn2ccc3ccccc32)CC1.I.
What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is PPVQTUYNKUTKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5.HI/c1-3-26-16-10-19(11-17-26)9-14-25-22(23-2)24-13-6-15-27-18-12-20-7-4-5-8-21(20)27;/h4-5,7-8,12,18-19H,3,6,9-11,13-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111785300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).