2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide

C23H29IN4O3 — CID 111949258

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide (PubChem CID 111949258) has the molecular formula C23H29IN4O3 and a molecular weight of 536.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
• PubChem CID: 111949258
• Molecular Formula: C23H29IN4O3
• Molecular Weight: 536.41 g/mol
• Exact Mass: 536.13
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCOc1ccc2c(c1)CCC(=O)N2.I
• InChI: InChI=1S/C23H28N4O3.HI/c1-2-24-23(26-15-19-14-17-5-3-4-6-21(17)30-19)25-11-12-29-18-8-9-20-16(13-18)7-10-22(28)27-20;/h3-6,8-9,13,19H,2,7,10-12,14-15H2,1H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: AZSYBAVLYCSQNO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
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-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide (CID 111949258) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc2O1)NCCOc1ccc2c(c1)CCC(=O)N2.I.

What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The InChIKey is AZSYBAVLYCSQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.HI/c1-2-24-23(26-15-19-14-17-5-3-4-6-21(17)30-19)25-11-12-29-18-8-9-20-16(13-18)7-10-22(28)27-20;/h3-6,8-9,13,19H,2,7,10-12,14-15H2,1H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111949258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).