2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

C19H37N7O3 — CID 111658364

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111658364) has the molecular formula C19H37N7O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
• PubChem CID: 111658364
• Molecular Formula: C19H37N7O3
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.30
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
• SMILES: CCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H37N7O3/c1-5-28-10-6-7-20-18(21-13-17-24-23-16(2)25(17)4)22-14-19(3,27)15-26-8-11-29-12-9-26/h27H,5-15H2,1-4H3,(H2,20,21,22)
• InChIKey: URVIIJXFEOKSMV-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111658364) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(O)CN1CCOCC1.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?

The InChIKey is URVIIJXFEOKSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O3/c1-5-28-10-6-7-20-18(21-13-17-24-23-16(2)25(17)4)22-14-19(3,27)15-26-8-11-29-12-9-26/h27H,5-15H2,1-4H3,(H2,20,21,22).

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 411.55 g/mol, XLogP of -0.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111658364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).