1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

C21H32N6O — CID 111649218

About 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111649218) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111649218
• Molecular Formula: C21H32N6O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCCc1cc(C)cc(C)c1
• InChI: InChI=1S/C21H32N6O/c1-16-13-17(2)15-18(14-16)8-10-24-20(22-3)23-9-6-12-27-21(28)26-11-5-4-7-19(26)25-27/h13-15H,4-12H2,1-3H3,(H2,22,23,24)
• InChIKey: LFUDZZQQXOKNMA-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	1.80
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-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111649218) is 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCCc1cc(C)cc(C)c1.

What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The InChIKey is LFUDZZQQXOKNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-16-13-17(2)15-18(14-16)8-10-24-20(22-3)23-9-6-12-27-21(28)26-11-5-4-7-19(26)25-27/h13-15H,4-12H2,1-3H3,(H2,22,23,24).

What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine has a molecular weight of 384.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is sourced from PubChem (CID 111649218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).