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

C26H38IN5O — CID 111872826

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

4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111872826) has the molecular formula C26H38IN5O and a molecular weight of 563.53 g/mol. Its IUPAC name is 4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111872826
• Molecular Formula: C26H38IN5O
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.21
• IUPAC Name: 4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC(C(C)C)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C26H37N5O.HI/c1-19(2)24(31-15-14-21-8-6-7-9-23(21)18-31)17-29-26(27-3)28-16-20-10-12-22(13-11-20)25(32)30(4)5;/h6-13,19,24H,14-18H2,1-5H3,(H2,27,28,29);1H
• InChIKey: WYKIXWOLNKAGPI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
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 4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111872826) is 4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

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

The canonical SMILES for 4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC(C(C)C)N1CCc2ccccc2C1.I.

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

The InChIKey is WYKIXWOLNKAGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.HI/c1-19(2)24(31-15-14-21-8-6-7-9-23(21)18-31)17-29-26(27-3)28-16-20-10-12-22(13-11-20)25(32)30(4)5;/h6-13,19,24H,14-18H2,1-5H3,(H2,27,28,29);1H.

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

4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111872826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).