2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H34IN5O2 — CID 110971524

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110971524) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 110971524
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCCN1CCOCC1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-2-22-21(23-10-6-11-25-13-15-28-16-14-25)24-17-20(27)26-12-5-8-18-7-3-4-9-19(18)26;/h3-4,7,9H,2,5-6,8,10-17H2,1H3,(H2,22,23,24);1H
• InChIKey: QBKSZMXWPGYNIQ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	1.86
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 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110971524) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCCN1CCOCC1.I.

What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is QBKSZMXWPGYNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-2-22-21(23-10-6-11-25-13-15-28-16-14-25)24-17-20(27)26-12-5-8-18-7-3-4-9-19(18)26;/h3-4,7,9H,2,5-6,8,10-17H2,1H3,(H2,22,23,24);1H.

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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110971524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).