1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C20H43IN4O2 — CID 111643071

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643071) has the molecular formula C20H43IN4O2 and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111643071
• Molecular Formula: C20H43IN4O2
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.24
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCOCC1)NCCN(C(C)C)C(C)C.I
• InChI: InChI=1S/C20H42N4O2.HI/c1-6-21-20(23-11-12-24(17(2)3)18(4)5)22-10-7-13-26-16-19-8-14-25-15-9-19;/h17-19H,6-16H2,1-5H3,(H2,21,22,23);1H
• InChIKey: UPVJKOAANRMAKE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	3.11
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 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643071) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCN(C(C)C)C(C)C.I.

What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is UPVJKOAANRMAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O2.HI/c1-6-21-20(23-11-12-24(17(2)3)18(4)5)22-10-7-13-26-16-19-8-14-25-15-9-19;/h17-19H,6-16H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 498.49 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).