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

C22H37IN6 — CID 111341528

IUPAC1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C22H36N6.HI/c1-23-22(24-11-5-6-13-27-18-16-26(2)17-19-27)25-12-7-14-28-15-10-20-8-3-4-9-21(20)28;/h3-4,8-10,15H,5-7,11-14,16-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyTUVURPSYOPNTAA-UHFFFAOYSA-N
MW512.48 g/mol
LogP2.84
Rot. Bonds9

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

1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111341528) has the molecular formula C22H37IN6 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111341528
Molecular FormulaC22H37IN6
Molecular Weight512.48 g/mol
Exact Mass512.21
IUPAC Name1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C22H36N6.HI/c1-23-22(24-11-5-6-13-27-18-16-26(2)17-19-27)25-12-7-14-28-15-10-20-8-3-4-9-21(20)28;/h3-4,8-10,15H,5-7,11-14,16-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyTUVURPSYOPNTAA-UHFFFAOYSA-N
XLogP2.84
TPSA47.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 52.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111341971
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111341136
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341691
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341790
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 3018029
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341378
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111785300

Frequently Asked Questions

What is the IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111341528) is 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCN(C)CC1)NCCCn1ccc2ccccc21.I.
What is the InChIKey of 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is TUVURPSYOPNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6.HI/c1-23-22(24-11-5-6-13-27-18-16-26(2)17-19-27)25-12-7-14-28-15-10-20-8-3-4-9-21(20)28;/h3-4,8-10,15H,5-7,11-14,16-19H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111341528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).