1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide

C23H41IN4O2 — CID 111255352

About 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide

1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111255352) has the molecular formula C23H41IN4O2 and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111255352
• Molecular Formula: C23H41IN4O2
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC(C1CCOC1)N1CCOCC1)NCC12CC3CC(CC(C3)C1)C2.I
• InChI: InChI=1S/C23H40N4O2.HI/c1-24-22(26-16-23-11-17-8-18(12-23)10-19(9-17)13-23)25-14-21(20-2-5-29-15-20)27-3-6-28-7-4-27;/h17-21H,2-16H2,1H3,(H2,24,25,26);1H
• InChIKey: TTWXJDYGPHQZAG-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (CID 111255352) is 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCC(C1CCOC1)N1CCOCC1)NCC12CC3CC(CC(C3)C1)C2.I.

What is the InChIKey of 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is TTWXJDYGPHQZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2.HI/c1-24-22(26-16-23-11-17-8-18(12-23)10-19(9-17)13-23)25-14-21(20-2-5-29-15-20)27-3-6-28-7-4-27;/h17-21H,2-16H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?

1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 532.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111255352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).