N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C25H41IN4O2 — CID 109447442

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447442) has the molecular formula C25H41IN4O2 and a molecular weight of 556.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109447442
• Molecular Formula: C25H41IN4O2
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCCN1CCc2ccccc2C1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C25H40N4O2.HI/c1-26-25(27-13-6-14-28-15-10-21-7-2-3-8-22(21)19-28)29-16-11-23(12-17-29)31-20-24-9-4-5-18-30-24;/h2-3,7-8,23-24H,4-6,9-20H2,1H3,(H,26,27);1H
• InChIKey: APVMASTUQBAXEH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109447442) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCCN1CCc2ccccc2C1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is APVMASTUQBAXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2.HI/c1-26-25(27-13-6-14-28-15-10-21-7-2-3-8-22(21)19-28)29-16-11-23(12-17-29)31-20-24-9-4-5-18-30-24;/h2-3,7-8,23-24H,4-6,9-20H2,1H3,(H,26,27);1H.

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 556.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).