2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide

C25H37IN4O — CID 111907082

About 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide

2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide (PubChem CID 111907082) has the molecular formula C25H37IN4O and a molecular weight of 536.50 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
• PubChem CID: 111907082
• Molecular Formula: C25H37IN4O
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
• SMILES: CC(C)N1CCC(N/C(=N\CCc2ccco2)NC2CCc3ccccc3C2)CC1.I
• InChI: InChI=1S/C25H36N4O.HI/c1-19(2)29-15-12-22(13-16-29)27-25(26-14-11-24-8-5-17-30-24)28-23-10-9-20-6-3-4-7-21(20)18-23;/h3-8,17,19,22-23H,9-16,18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: NTGAQBYKHBEMNL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 52.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	4.41
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 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide (CID 111907082) is 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide is CC(C)N1CCC(N/C(=N\CCc2ccco2)NC2CCc3ccccc3C2)CC1.I.

What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide?

The InChIKey is NTGAQBYKHBEMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O.HI/c1-19(2)29-15-12-22(13-16-29)27-25(26-14-11-24-8-5-17-30-24)28-23-10-9-20-6-3-4-7-21(20)18-23;/h3-8,17,19,22-23H,9-16,18H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide?

2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide has a molecular weight of 536.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(furan-2-yl)ethyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111907082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).