1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

C19H33N7 — CID 111764129

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111764129) has the molecular formula C19H33N7 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
• PubChem CID: 111764129
• Molecular Formula: C19H33N7
• Molecular Weight: 359.52 g/mol
• Exact Mass: 359.28
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCc1nnc2ccccn12)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C19H33N7/c1-15(2)25(16(3)4)14-12-22-19(20-5)21-11-8-10-18-24-23-17-9-6-7-13-26(17)18/h6-7,9,13,15-16H,8,10-12,14H2,1-5H3,(H2,20,21,22)
• InChIKey: AIIUBYDXTOBMFJ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.52
LogP ≤ 5	1.95
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111764129) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is C/N=C(/NCCCc1nnc2ccccn12)NCCN(C(C)C)C(C)C.

What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

The InChIKey is AIIUBYDXTOBMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7/c1-15(2)25(16(3)4)14-12-22-19(20-5)21-11-8-10-18-24-23-17-9-6-7-13-26(17)18/h6-7,9,13,15-16H,8,10-12,14H2,1-5H3,(H2,20,21,22).

What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 359.52 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111764129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).