3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C23H32IN5O — CID 111634112

About 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111634112) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 111634112
• Molecular Formula: C23H32IN5O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.17
• IUPAC Name: 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(C(=O)NC)c1)NCCN1CCc2ccccc2C1.I
• InChI: InChI=1S/C23H31N5O.HI/c1-24-22(29)20-9-5-6-18(16-20)10-12-26-23(25-2)27-13-15-28-14-11-19-7-3-4-8-21(19)17-28;/h3-9,16H,10-15,17H2,1-2H3,(H,24,29)(H2,25,26,27);1H
• InChIKey: GJFHMEIPFHYZMD-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111634112) is 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCCN1CCc2ccccc2C1.I.

What is the InChIKey of 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The InChIKey is GJFHMEIPFHYZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-24-22(29)20-9-5-6-18(16-20)10-12-26-23(25-2)27-13-15-28-14-11-19-7-3-4-8-21(19)17-28;/h3-9,16H,10-15,17H2,1-2H3,(H,24,29)(H2,25,26,27);1H.

What are the key properties of 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111634112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).