N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C23H32FIN4O2 — CID 111269132

About N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269132) has the molecular formula C23H32FIN4O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111269132
• Molecular Formula: C23H32FIN4O2
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(c1cccc(F)c1)N(C)C)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C23H31FN4O2.HI/c1-25-23(26-14-20(27(2)3)17-7-6-8-19(24)11-17)28-10-9-16-12-21(29-4)22(30-5)13-18(16)15-28;/h6-8,11-13,20H,9-10,14-15H2,1-5H3,(H,25,26);1H
• InChIKey: FPJAFUWHPVVWBF-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269132) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCC(c1cccc(F)c1)N(C)C)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is FPJAFUWHPVVWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2.HI/c1-25-23(26-14-20(27(2)3)17-7-6-8-19(24)11-17)28-10-9-16-12-21(29-4)22(30-5)13-18(16)15-28;/h6-8,11-13,20H,9-10,14-15H2,1-5H3,(H,25,26);1H.

What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 542.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).