1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

C18H32N6O — CID 109382232

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 109382232) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 109382232
• Molecular Formula: C18H32N6O
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26
• IUPAC Name: 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCc1nnc2n1CCCCC2)N(C)CC1CCOC1
• InChI: InChI=1S/C18H32N6O/c1-19-18(23(2)13-15-9-12-25-14-15)20-10-6-8-17-22-21-16-7-4-3-5-11-24(16)17/h15H,3-14H2,1-2H3,(H,19,20)
• InChIKey: RTCZAISFIOIKGV-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.50
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 109382232) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is C/N=C(/NCCCc1nnc2n1CCCCC2)N(C)CC1CCOC1.

What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The InChIKey is RTCZAISFIOIKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-19-18(23(2)13-15-9-12-25-14-15)20-10-6-8-17-22-21-16-7-4-3-5-11-24(16)17/h15H,3-14H2,1-2H3,(H,19,20).

What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 348.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 109382232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).