2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide

C23H31IN4O — CID 111198573

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111198573) has the molecular formula C23H31IN4O and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111198573
• Molecular Formula: C23H31IN4O
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.15
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCCc1ccccc1.I
• InChI: InChI=1S/C23H30N4O.HI/c1-2-24-23(25-15-8-11-19-9-4-3-5-10-19)26-17-22(28)27-16-14-20-12-6-7-13-21(20)18-27;/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3,(H2,24,25,26);1H
• InChIKey: AZQQXEADFFRXQV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111198573) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCCc1ccccc1.I.

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

The InChIKey is AZQQXEADFFRXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.HI/c1-2-24-23(25-15-8-11-19-9-4-3-5-10-19)26-17-22(28)27-16-14-20-12-6-7-13-21(20)18-27;/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3,(H2,24,25,26);1H.

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111198573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).