N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C24H34IN3O3 — CID 110060565

About N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110060565) has the molecular formula C24H34IN3O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 110060565
• Molecular Formula: C24H34IN3O3
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.16
• IUPAC Name: N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: CCCOc1ccc2c(c1)CCN(/C(=N/CC1CCOC1)NCCc1ccco1)C2.I
• InChI: InChI=1S/C24H33N3O3.HI/c1-2-12-29-23-6-5-21-17-27(11-8-20(21)15-23)24(26-16-19-9-14-28-18-19)25-10-7-22-4-3-13-30-22;/h3-6,13,15,19H,2,7-12,14,16-18H2,1H3,(H,25,26);1H
• InChIKey: VYKMLZWWDCLISW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 59.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
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 N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110060565) is N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCCOc1ccc2c(c1)CCN(/C(=N/CC1CCOC1)NCCc1ccco1)C2.I.

What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is VYKMLZWWDCLISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3.HI/c1-2-12-29-23-6-5-21-17-27(11-8-20(21)15-23)24(26-16-19-9-14-28-18-19)25-10-7-22-4-3-13-30-22;/h3-6,13,15,19H,2,7-12,14,16-18H2,1H3,(H,25,26);1H.

What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110060565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).