1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine

C21H33N5 — CID 111766155

IUPAC1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1)NCCCn1ccc2ccccc21
InChIInChI=1S/C21H33N5/c1-3-22-21(24-16-18-8-6-13-25(2)17-18)23-12-7-14-26-15-11-19-9-4-5-10-20(19)26/h4-5,9-11,15,18H,3,6-8,12-14,16-17H2,1-2H3,(H2,22,23,24)
InChIKeyNVOZPLZKCSNRIM-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.93
Rot. Bonds7

About 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine

1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine (PubChem CID 111766155) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
PubChem CID111766155
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1)NCCCn1ccc2ccccc21
InChIInChI=1S/C21H33N5/c1-3-22-21(24-16-18-8-6-13-25(2)17-18)23-12-7-14-26-15-11-19-9-4-5-10-20(19)26/h4-5,9-11,15,18H,3,6-8,12-14,16-17H2,1-2H3,(H2,22,23,24)
InChIKeyNVOZPLZKCSNRIM-UHFFFAOYSA-N
XLogP2.93
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.93
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'}

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Related Compounds

1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111342095
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341507
1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111761383
N-cyclopropyl-2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]acetamide
CID 111342083
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341346
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111341347
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine
CID 111341379
1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111341061
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111341325

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine (CID 111766155) is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCCN(C)C1)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The InChIKey is NVOZPLZKCSNRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-3-22-21(24-16-18-8-6-13-25(2)17-18)23-12-7-14-26-15-11-19-9-4-5-10-20(19)26/h4-5,9-11,15,18H,3,6-8,12-14,16-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine has a molecular weight of 355.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111766155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).