1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

C22H40IN5O2 — CID 111304750

About 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111304750) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111304750
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCN(CCOC)C1CC1.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-3-23-22(24-11-14-26(15-17-28-2)19-9-10-19)25-18-20(21-8-7-16-29-21)27-12-5-4-6-13-27;/h7-8,16,19-20H,3-6,9-15,17-18H2,1-2H3,(H2,23,24,25);1H
• InChIKey: YZTBBEJBODTIBP-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (CID 111304750) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCN(CCOC)C1CC1.I.

What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is YZTBBEJBODTIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-3-23-22(24-11-14-26(15-17-28-2)19-9-10-19)25-18-20(21-8-7-16-29-21)27-12-5-4-6-13-27;/h7-8,16,19-20H,3-6,9-15,17-18H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111304750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).