1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C22H33IN4O2 — CID 111671609

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111671609) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111671609
• Molecular Formula: C22H33IN4O2
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCC(C)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C22H32N4O2.HI/c1-4-23-21(25-16-22(3,27)20-10-7-13-28-20)24-14-17(2)26-12-11-18-8-5-6-9-19(18)15-26;/h5-10,13,17,27H,4,11-12,14-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: UUFWKZPAYQOEAH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111671609) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCC(C)N1CCc2ccccc2C1.I.

What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is UUFWKZPAYQOEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-4-23-21(25-16-22(3,27)20-10-7-13-28-20)24-14-17(2)26-12-11-18-8-5-6-9-19(18)15-26;/h5-10,13,17,27H,4,11-12,14-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111671609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).