1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C24H40N6 — CID 111341347

IUPAC1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCn1ccc2ccccc21
InChIInChI=1S/C24H40N6/c1-5-25-24(27-19-23(20(2)3)30-17-15-28(4)16-18-30)26-12-8-13-29-14-11-21-9-6-7-10-22(21)29/h6-7,9-11,14,20,23H,5,8,12-13,15-19H2,1-4H3,(H2,25,26,27)
InChIKeyREQFHJRNCCEMMU-UHFFFAOYSA-N
MW412.63 g/mol
LogP2.86
Rot. Bonds9

About 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111341347) has the molecular formula C24H40N6 and a molecular weight of 412.63 g/mol. Its IUPAC name is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111341347
Molecular FormulaC24H40N6
Molecular Weight412.63 g/mol
Exact Mass412.33
IUPAC Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCn1ccc2ccccc21
InChIInChI=1S/C24H40N6/c1-5-25-24(27-19-23(20(2)3)30-17-15-28(4)16-18-30)26-12-8-13-29-14-11-21-9-6-7-10-22(21)29/h6-7,9-11,14,20,23H,5,8,12-13,15-19H2,1-4H3,(H2,25,26,27)
InChIKeyREQFHJRNCCEMMU-UHFFFAOYSA-N
XLogP2.86
TPSA47.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341346
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
methyl 3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111341614
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341378
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine
CID 111341379
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111766155
1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110976593
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349583
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111341954
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111342095
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111341347) is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is REQFHJRNCCEMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6/c1-5-25-24(27-19-23(20(2)3)30-17-15-28(4)16-18-30)26-12-8-13-29-14-11-21-9-6-7-10-22(21)29/h6-7,9-11,14,20,23H,5,8,12-13,15-19H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 412.63 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111341347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).