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

C20H31N5 — CID 111342095

IUPAC1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1C)NCCCn1ccc2ccccc21
InChIInChI=1S/C20H31N5/c1-3-21-20(23-16-18-9-6-13-24(18)2)22-12-7-14-25-15-11-17-8-4-5-10-19(17)25/h4-5,8,10-11,15,18H,3,6-7,9,12-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyMJZZTFMKMYOKPS-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.68
Rot. Bonds7

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

1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111342095) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111342095
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1C)NCCCn1ccc2ccccc21
InChIInChI=1S/C20H31N5/c1-3-21-20(23-16-18-9-6-13-24(18)2)22-12-7-14-25-15-11-17-8-4-5-10-19(17)25/h4-5,8,10-11,15,18H,3,6-7,9,12-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyMJZZTFMKMYOKPS-UHFFFAOYSA-N
XLogP2.68
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.68
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-methylpiperidin-3-yl)methyl]guanidine
CID 111766155
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198962
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111353243
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341507
N-cyclopropyl-2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]acetamide
CID 111342083
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863
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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111341325
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341378
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine (CID 111342095) is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\CC1CCCN1C)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is MJZZTFMKMYOKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-3-21-20(23-16-18-9-6-13-24(18)2)22-12-7-14-25-15-11-17-8-4-5-10-19(17)25/h4-5,8,10-11,15,18H,3,6-7,9,12-14,16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 341.50 g/mol, XLogP of 2.68, 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-methylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111342095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).