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

C21H32N6O — CID 111287007

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111287007) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111287007
• Molecular Formula: C21H32N6O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N(C)Cc1ccccc1C
• InChI: InChI=1S/C21H32N6O/c1-4-22-20(25(3)16-18-11-6-5-10-17(18)2)23-13-9-15-27-21(28)26-14-8-7-12-19(26)24-27/h5-6,10-11H,4,7-9,12-16H2,1-3H3,(H,22,23)
• InChIKey: RUJVGEFTZOLMAA-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• 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	2.18
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 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111287007) is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[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 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N(C)Cc1ccccc1C.

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

The InChIKey is RUJVGEFTZOLMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-4-22-20(25(3)16-18-11-6-5-10-17(18)2)23-13-9-15-27-21(28)26-14-8-7-12-19(26)24-27/h5-6,10-11H,4,7-9,12-16H2,1-3H3,(H,22,23).

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[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 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[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 111287007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).