2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide

C22H40IN3O3 — CID 110061449

About 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide (PubChem CID 110061449) has the molecular formula C22H40IN3O3 and a molecular weight of 521.48 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
• PubChem CID: 110061449
• Molecular Formula: C22H40IN3O3
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.21
• IUPAC Name: 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)NC1CCOC(C(CC)CC)C1.I
• InChI: InChI=1S/C22H39N3O3.HI/c1-4-18(5-2)21-17-19(11-16-28-21)25-22(23-12-8-14-26-6-3)24-13-10-20-9-7-15-27-20;/h7,9,15,18-19,21H,4-6,8,10-14,16-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: WEBPDGMXEMWAFP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide (CID 110061449) is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)NC1CCOC(C(CC)CC)C1.I.

What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide?

The InChIKey is WEBPDGMXEMWAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3.HI/c1-4-18(5-2)21-17-19(11-16-28-21)25-22(23-12-8-14-26-6-3)24-13-10-20-9-7-15-27-20;/h7,9,15,18-19,21H,4-6,8,10-14,16-17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide?

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide has a molecular weight of 521.48 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 110061449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).