1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C24H40N4O2 — CID 111619900

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111619900) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
• PubChem CID: 111619900
• Molecular Formula: C24H40N4O2
• Molecular Weight: 416.61 g/mol
• Exact Mass: 416.32
• IUPAC Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
• SMILES: C/N=C(\NCCCN1CC(C)OC(C)C1)NCC1CCCOC1c1ccc(C)cc1
• InChI: InChI=1S/C24H40N4O2/c1-18-8-10-21(11-9-18)23-22(7-5-14-29-23)15-27-24(25-4)26-12-6-13-28-16-19(2)30-20(3)17-28/h8-11,19-20,22-23H,5-7,12-17H2,1-4H3,(H2,25,26,27)
• InChIKey: ZLGZGFYQFSJDLC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.61
LogP ≤ 5	3.13
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?

The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111619900) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?

The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(\NCCCN1CC(C)OC(C)C1)NCC1CCCOC1c1ccc(C)cc1.

What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?

The InChIKey is ZLGZGFYQFSJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-18-8-10-21(11-9-18)23-22(7-5-14-29-23)15-27-24(25-4)26-12-6-13-28-16-19(2)30-20(3)17-28/h8-11,19-20,22-23H,5-7,12-17H2,1-4H3,(H2,25,26,27).

What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 416.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111619900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).