1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H36IN5O — CID 110971986

About 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110971986) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 110971986
• Molecular Formula: C21H36IN5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCOCC1)NCCN1c2ccccc2CC1C.I
• InChI: InChI=1S/C21H35N5O.HI/c1-3-22-21(23-9-6-11-25-13-15-27-16-14-25)24-10-12-26-18(2)17-19-7-4-5-8-20(19)26;/h4-5,7-8,18H,3,6,9-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: YATZSTUHEVHDPM-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110971986) is 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NCCN1c2ccccc2CC1C.I.

What is the InChIKey of 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is YATZSTUHEVHDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-3-22-21(23-9-6-11-25-13-15-27-16-14-25)24-10-12-26-18(2)17-19-7-4-5-8-20(19)26;/h4-5,7-8,18H,3,6,9-17H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110971986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).