N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C24H32FIN4O3 — CID 111269906

About N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111269906) has the molecular formula C24H32FIN4O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111269906
• Molecular Formula: C24H32FIN4O3
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.15
• IUPAC Name: N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)Cc1cccc(F)c1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C24H31FN4O3.HI/c1-4-26-24(28-10-9-27-23(30)13-17-6-5-7-20(25)12-17)29-11-8-18-14-21(31-2)22(32-3)15-19(18)16-29;/h5-7,12,14-15H,4,8-11,13,16H2,1-3H3,(H,26,28)(H,27,30);1H
• InChIKey: ZRHNYOCNPVLKIT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	3.14
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 N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111269906) is N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CCNC(=O)Cc1cccc(F)c1)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The InChIKey is ZRHNYOCNPVLKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3.HI/c1-4-26-24(28-10-9-27-23(30)13-17-6-5-7-20(25)12-17)29-11-8-18-14-21(31-2)22(32-3)15-19(18)16-29;/h5-7,12,14-15H,4,8-11,13,16H2,1-3H3,(H,26,28)(H,27,30);1H.

What are the key properties of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 570.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111269906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).