2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide

C21H39IN4O2 — CID 110052133

About 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 110052133) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
• PubChem CID: 110052133
• Molecular Formula: C21H39IN4O2
• Molecular Weight: 506.47 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)NCCC(C)N1CCCCC1.I
• InChI: InChI=1S/C21H38N4O2.HI/c1-3-26-17-8-12-22-21(24-14-11-20-9-7-18-27-20)23-13-10-19(2)25-15-5-4-6-16-25;/h7,9,18-19H,3-6,8,10-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: OXHUVEQLBUVZDL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	3.67
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-(3-piperidin-1-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide (CID 110052133) is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)NCCC(C)N1CCCCC1.I.

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

The InChIKey is OXHUVEQLBUVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-3-26-17-8-12-22-21(24-14-11-20-9-7-18-27-20)23-13-10-19(2)25-15-5-4-6-16-25;/h7,9,18-19H,3-6,8,10-17H2,1-2H3,(H2,22,23,24);1H.

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

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.67, 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-(3-piperidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110052133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).