N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C24H34IN5O2 — CID 111166228

About N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166228) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111166228
• Molecular Formula: C24H34IN5O2
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.18
• IUPAC Name: N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C24H33N5O2.HI/c1-2-25-24(29-16-14-28(15-17-29)23(30)22-9-5-18-31-22)26-11-6-12-27-13-10-20-7-3-4-8-21(20)19-27;/h3-5,7-9,18H,2,6,10-17,19H2,1H3,(H,25,26);1H
• InChIKey: IJMVFGKLJLDICU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	3.07
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-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111166228) is N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is IJMVFGKLJLDICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-2-25-24(29-16-14-28(15-17-29)23(30)22-9-5-18-31-22)26-11-6-12-27-13-10-20-7-3-4-8-21(20)19-27;/h3-5,7-9,18H,2,6,10-17,19H2,1H3,(H,25,26);1H.

What are the key properties of N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 3.07, 6 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-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).