1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111409588

About 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409588) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111409588
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCCO1)NCCc1ccc(N(C)C)cc1.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-4-22-21(23-13-6-15-26-17-20-7-5-16-27-20)24-14-12-18-8-10-19(11-9-18)25(2)3;/h8-11,20H,4-7,12-17H2,1-3H3,(H2,22,23,24);1H
• InChIKey: SMEUAYWYHZNCNY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409588) is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCc1ccc(N(C)C)cc1.I.

What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is SMEUAYWYHZNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-22-21(23-13-6-15-26-17-20-7-5-16-27-20)24-14-12-18-8-10-19(11-9-18)25(2)3;/h8-11,20H,4-7,12-17H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).