1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H43IN6O — CID 111315525

About 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111315525) has the molecular formula C20H43IN6O and a molecular weight of 510.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111315525
• Molecular Formula: C20H43IN6O
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NCCCN1CCCN(C)CC1.I
• InChI: InChI=1S/C20H42N6O.HI/c1-5-21-19(23-18-20(2,3)26-14-16-27-17-15-26)22-8-6-10-25-11-7-9-24(4)12-13-25;/h5-18H2,1-4H3,(H2,21,22,23);1H
• InChIKey: PYWQOKHIVFSBOY-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 55.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111315525) is 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCCN1CCCN(C)CC1.I.

What is the InChIKey of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is PYWQOKHIVFSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N6O.HI/c1-5-21-19(23-18-20(2,3)26-14-16-27-17-15-26)22-8-6-10-25-11-7-9-24(4)12-13-25;/h5-18H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 510.51 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111315525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).