4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C23H38IN5O — CID 110962830

About 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110962830) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110962830
• Molecular Formula: C23H38IN5O
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(C(C)C)N1CCc2ccccc2C1)N1CCN(C(C)=O)CC1.I
• InChI: InChI=1S/C23H37N5O.HI/c1-5-24-23(27-14-12-26(13-15-27)19(4)29)25-16-22(18(2)3)28-11-10-20-8-6-7-9-21(20)17-28;/h6-9,18,22H,5,10-17H2,1-4H3,(H,24,25);1H
• InChIKey: BGNSSPHKXRNPJO-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
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-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110962830) is 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCc2ccccc2C1)N1CCN(C(C)=O)CC1.I.

What is the InChIKey of 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is BGNSSPHKXRNPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-5-24-23(27-14-12-26(13-15-27)19(4)29)25-16-22(18(2)3)28-11-10-20-8-6-7-9-21(20)17-28;/h6-9,18,22H,5,10-17H2,1-4H3,(H,24,25);1H.

What are the key properties of 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?

4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).